CID 42688

Brn 2989537

Structural Information

Molecular Formula
C11H12BrCl2NO2
SMILES
C1=CC(=C(C=C1C(=O)O)N(CCCl)CCCl)Br
InChI
InChI=1S/C11H12BrCl2NO2/c12-9-2-1-8(11(16)17)7-10(9)15(5-3-13)6-4-14/h1-2,7H,3-6H2,(H,16,17)
InChIKey
DDNIKTXDMMWOHF-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-4-bromobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.94284 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.95012 163.3
[M+Na]+ 361.93206 166.7
[M+NH4]+ 356.97666 167.6
[M+K]+ 377.90600 165.7
[M-H]- 337.93556 163.5
[M+Na-2H]- 359.91751 165.7
[M]+ 338.94229 163.1
[M]- 338.94339 163.1
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.