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 159.3
[M+Na]+ 385.93618 167.9
[M-H]- 361.93968 165.4
[M+NH4]+ 380.98078 175.8
[M+K]+ 401.91012 152.1
[M+H-H2O]+ 345.94422 165.3
[M+HCOO]- 407.94516 174.2
[M+CH3COO]- 421.96081 215.8
[M+Na-2H]- 383.92163 163.0
[M]+ 362.94641 194.1
[M]- 362.94751 194.1
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.