CID 3056061

Brn 2996337

Structural Information

Molecular Formula
C13H16Cl2N2O3
SMILES
C1=CC(=C(C=C1C(=O)O)CN(CCCl)CCCl)NC=O
InChI
InChI=1S/C13H16Cl2N2O3/c14-3-5-17(6-4-15)8-11-7-10(13(19)20)1-2-12(11)16-9-18/h1-2,7,9H,3-6,8H2,(H,16,18)(H,19,20)
InChIKey
NFQCPHAJTSAFMT-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)aminomethyl]-4-formamidobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0538 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.061076 169.1
[M+Na]+ 341.043018 175.9
[M-H]- 317.046524 171.9
[M+NH4]+ 336.087623 184.3
[M+K]+ 357.016958 171.0
[M+H-H2O]+ 301.051060 163.9
[M+HCOO]- 363.052001 184.0
[M+CH3COO]- 377.067651 209.7
[M+Na-2H]- 339.028466 170.8
[M]+ 318.05325142 174.7
[M]- 318.05434858 174.7
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.