29637-18-1 (C26H23N3O4S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C)C)SC4=C1C5=CC=CC=C5C=C4

InChI

InChI=1S/C26H23N3O4S2/c1-4-28-23(34-22-14-9-18-7-5-6-8-21(18)25(22)28)15-16(2)24-17(3)27-29(26(24)30)19-10-12-20(13-11-19)35(31,32)33/h5-15H,4H2,1-3H3,(H,31,32,33)

InChIKey

VFUBECKRASDZKT-UHFFFAOYSA-N

Compound name

4-[4-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid

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]+	506.120276	223.0
[M+Na]+	528.102218	232.8
[M-H]-	504.105724	230.2
[M+NH4]+	523.146823	232.0
[M+K]+	544.076158	224.9
[M+H-H2O]+	488.110260	217.5
[M+HCOO]-	550.111201	227.2
[M+CH3COO]-	564.126851	230.1
[M+Na-2H]-	526.087666	218.6
[M]+	505.11245142	227.8
[M]-	505.11354858	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.120276

223.0

[M+Na]+

528.102218

232.8

[M-H]-

504.105724

230.2

[M+NH4]+

523.146823

232.0

[M+K]+

544.076158

224.9

[M+H-H2O]+

488.110260

217.5

[M+HCOO]-

550.111201

227.2

[M+CH3COO]-

564.126851

230.1

[M+Na-2H]-

526.087666

218.6

[M]+

505.11245142

227.8

[M]-

505.11354858

227.8

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

29637-18-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe