CID 40455

52616-26-9

Structural Information

Molecular Formula
C14H18Cl2N2O3
SMILES
CC1=C(C=C(C=C1)C(=O)NCC(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C14H18Cl2N2O3/c1-10-2-3-11(14(21)17-9-13(19)20)8-12(10)18(6-4-15)7-5-16/h2-3,8H,4-7,9H2,1H3,(H,17,21)(H,19,20)
InChIKey
BYLUCXRUSKPJHL-UHFFFAOYSA-N
Compound name
2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.06946 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07674 173.7
[M+Na]+ 355.05868 180.0
[M-H]- 331.06218 176.6
[M+NH4]+ 350.10328 188.5
[M+K]+ 371.03262 175.4
[M+H-H2O]+ 315.06672 168.6
[M+HCOO]- 377.06766 187.4
[M+CH3COO]- 391.08331 212.9
[M+Na-2H]- 353.04413 173.8
[M]+ 332.06891 179.1
[M]- 332.07001 179.1
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.