CID 38401

40136-93-4

Structural Information

Molecular Formula
C18H19Cl2N3O3
SMILES
COC1=C(C=CC(=C1)N=NC2=CC=CC=C2C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C18H19Cl2N3O3/c1-26-17-12-13(6-7-16(17)23(10-8-19)11-9-20)21-22-15-5-3-2-4-14(15)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)
InChIKey
FJPCSXLXDDTALC-UHFFFAOYSA-N
Compound name
2-[[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.08035 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.08763 191.4
[M+Na]+ 418.06957 198.2
[M-H]- 394.07307 199.8
[M+NH4]+ 413.11417 204.3
[M+K]+ 434.04351 193.7
[M+H-H2O]+ 378.07761 183.4
[M+HCOO]- 440.07855 209.8
[M+CH3COO]- 454.09420 230.5
[M+Na-2H]- 416.05502 193.5
[M]+ 395.07980 199.9
[M]- 395.08090 199.9
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.