PubChemLite - 69837-10-1 (C29H31Cl2N5O)

Structural Information

Molecular Formula

SMILES

CN(C)C1=C(C2=NC3=C(C=CC(=C3C=O)N(C)C)C=C2C=C1)C=NC4=CC=C(C=C4)N(CCCl)CCCl

InChI

InChI=1S/C29H31Cl2N5O/c1-34(2)26-11-5-20-17-21-6-12-27(35(3)4)25(19-37)29(21)33-28(20)24(26)18-32-22-7-9-23(10-8-22)36(15-13-30)16-14-31/h5-12,17-19H,13-16H2,1-4H3

InChIKey

QPBOLGKUCZUGLH-UHFFFAOYSA-N

Compound name

5-[[4-[bis(2-chloroethyl)amino]phenyl]iminomethyl]-3,6-bis(dimethylamino)acridine-4-carbaldehyde

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]+	536.19783	235.5
[M+Na]+	558.17977	242.9
[M-H]-	534.18327	245.9
[M+NH4]+	553.22437	244.4
[M+K]+	574.15371	236.9
[M+H-H2O]+	518.18781	223.5
[M+HCOO]-	580.18875	251.4
[M+CH3COO]-	594.20440	268.8
[M+Na-2H]-	556.16522	237.1
[M]+	535.19000	247.8
[M]-	535.19110	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.19783

235.5

[M+Na]+

558.17977

242.9

[M-H]-

534.18327

245.9

[M+NH4]+

553.22437

244.4

[M+K]+

574.15371

236.9

[M+H-H2O]+

518.18781

223.5

[M+HCOO]-

580.18875

251.4

[M+CH3COO]-

594.20440

268.8

[M+Na-2H]-

556.16522

237.1

[M]+

535.19000

247.8

[M]-

535.19110

247.8

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

69837-10-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe