CID 20191

4213-40-5

Structural Information

Molecular Formula
C18H19Cl2N3O2
SMILES
CC1=C(C=CC(=C1)N(CCCl)CCCl)N=NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)
InChIKey
JRQFCUCILBFUNR-UHFFFAOYSA-N
Compound name
2-[[4-[bis(2-chloroethyl)amino]-2-methylphenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.08542 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09270 189.3
[M+Na]+ 402.07464 196.3
[M-H]- 378.07814 197.7
[M+NH4]+ 397.11924 203.0
[M+K]+ 418.04858 191.1
[M+H-H2O]+ 362.08268 181.5
[M+HCOO]- 424.08362 207.5
[M+CH3COO]- 438.09927 228.4
[M+Na-2H]- 400.06009 191.2
[M]+ 379.08487 196.5
[M]- 379.08597 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.