PubChemLite - Cycloguanide phenylsulfone (C22H28N10O2S)

Structural Information

Molecular Formula

SMILES

CC1(N=C(N=C(N1C2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N4C(=NC(=NC4(C)C)N)N)N)N)C

InChI

InChI=1S/C22H28N10O2S/c1-21(2)29-17(23)27-19(25)31(21)13-5-9-15(10-6-13)35(33,34)16-11-7-14(8-12-16)32-20(26)28-18(24)30-22(32,3)4/h5-12H,1-4H3,(H4,23,25,27,29)(H4,24,26,28,30)

InChIKey

MXPIYLRFDWBXQY-UHFFFAOYSA-N

Compound name

1-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]sulfonylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	497.21901	219.1
[M+Na]+	519.20095	229.2
[M-H]-	495.20445	224.0
[M+NH4]+	514.24555	220.9
[M+K]+	535.17489	220.8
[M+H-H2O]+	479.20899	208.5
[M+HCOO]-	541.20993	228.3
[M+CH3COO]-	555.22558	224.7
[M+Na-2H]-	517.18640	223.1
[M]+	496.21118	217.1
[M]-	496.21228	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.21901

219.1

[M+Na]+

519.20095

229.2

[M-H]-

495.20445

224.0

[M+NH4]+

514.24555

220.9

[M+K]+

535.17489

220.8

[M+H-H2O]+

479.20899

208.5

[M+HCOO]-

541.20993

228.3

[M+CH3COO]-

555.22558

224.7

[M+Na-2H]-

517.18640

223.1

[M]+

496.21118

217.1

[M]-

496.21228

217.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cycloguanide phenylsulfone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe