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 168.8
[M+Na]+ 341.04302 179.4
[M+NH4]+ 336.08762 175.1
[M+K]+ 357.01696 173.0
[M-H]- 317.04652 169.9
[M+Na-2H]- 339.02847 173.1
[M]+ 318.05325 170.9
[M]- 318.05435 170.9
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.