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]+ 319.06108 169.1
[M+Na]+ 341.04302 175.9
[M-H]- 317.04652 171.9
[M+NH4]+ 336.08762 184.3
[M+K]+ 357.01696 171.0
[M+H-H2O]+ 301.05106 163.9
[M+HCOO]- 363.05200 184.0
[M+CH3COO]- 377.06765 209.7
[M+Na-2H]- 339.02847 170.8
[M]+ 318.05325 174.7
[M]- 318.05435 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.