CID 3042988

54940-98-6

Structural Information

Molecular Formula
C12H15Br2NO2
SMILES
CC1=C(C=C(C=C1)C(=O)O)N(CCBr)CCBr
InChI
InChI=1S/C12H15Br2NO2/c1-9-2-3-10(12(16)17)8-11(9)15(6-4-13)7-5-14/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKey
KXEHBIVPFRRNCF-UHFFFAOYSA-N
Compound name
3-[bis(2-bromoethyl)amino]-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.94696 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.95424 160.9
[M+Na]+ 385.93618 154.9
[M+NH4]+ 380.98078 162.1
[M+K]+ 401.91012 161.4
[M-H]- 361.93968 161.4
[M+Na-2H]- 383.92163 161.3
[M]+ 362.94641 159.0
[M]- 362.94751 159.0
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.