CID 38392

40136-81-0

Structural Information

Molecular Formula
C18H19Br2N3O2
SMILES
CC1=C(C=CC(=C1)N(CCBr)CCBr)N=NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H19Br2N3O2/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
BATWRYLIIKWIAE-UHFFFAOYSA-N
Compound name
2-[[4-[bis(2-bromoethyl)amino]-2-methylphenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.9844 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.99168 182.2
[M+Na]+ 489.97362 188.7
[M-H]- 465.97712 191.9
[M+NH4]+ 485.01822 195.2
[M+K]+ 505.94756 173.0
[M+H-H2O]+ 449.98166 185.2
[M+HCOO]- 511.98260 200.1
[M+CH3COO]- 525.99825 237.1
[M+Na-2H]- 487.95907 185.5
[M]+ 466.98385 217.6
[M]- 466.98495 217.6
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.