CID 201436

Brn 3098869

Structural Information

Molecular Formula
C12H15Cl2NO2
SMILES
CC1=C(C=CC=C1N(CCCl)CCCl)C(=O)O
InChI
InChI=1S/C12H15Cl2NO2/c1-9-10(12(16)17)3-2-4-11(9)15(7-5-13)8-6-14/h2-4H,5-8H2,1H3,(H,16,17)
InChIKey
ZGNNECBRBLPXDL-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.04797 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.05525 158.3
[M+Na]+ 298.03719 170.9
[M+NH4]+ 293.08179 166.2
[M+K]+ 314.01113 163.9
[M-H]- 274.04069 160.1
[M+Na-2H]- 296.02264 163.9
[M]+ 275.04742 161.1
[M]- 275.04852 161.1
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.