CID 51741

M-phenylglycine mustard

Structural Information

Molecular Formula
C12H16Cl2N2O2
SMILES
C1=CC(=CC(=C1)N(CCCl)CCCl)C(C(=O)O)N
InChI
InChI=1S/C12H16Cl2N2O2/c13-4-6-16(7-5-14)10-3-1-2-9(8-10)11(15)12(17)18/h1-3,8,11H,4-7,15H2,(H,17,18)
InChIKey
PJBRRWKNPUFXPB-UHFFFAOYSA-N
Compound name
2-amino-2-[3-[bis(2-chloroethyl)amino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.05887 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06615 163.8
[M+Na]+ 313.04809 169.7
[M-H]- 289.05159 165.9
[M+NH4]+ 308.09269 179.6
[M+K]+ 329.02203 165.1
[M+H-H2O]+ 273.05613 158.8
[M+HCOO]- 335.05707 177.0
[M+CH3COO]- 349.07272 204.7
[M+Na-2H]- 311.03354 164.3
[M]+ 290.05832 166.3
[M]- 290.05942 166.3
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.