CID 16287

Carbanilic acid, p-(bis(2-chloroethyl)amino)-, isopropyl ester

Structural Information

Molecular Formula
C14H20Cl2N2O2
SMILES
CC(C)OC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C14H20Cl2N2O2/c1-11(2)20-14(19)17-12-3-5-13(6-4-12)18(9-7-15)10-8-16/h3-6,11H,7-10H2,1-2H3,(H,17,19)
InChIKey
IJMUVZABOPSWCH-UHFFFAOYSA-N
Compound name
propan-2-yl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.09018 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.097456 173.3
[M+Na]+ 341.079398 179.0
[M-H]- 317.082904 177.0
[M+NH4]+ 336.124003 189.2
[M+K]+ 357.053338 175.0
[M+H-H2O]+ 301.087440 167.6
[M+HCOO]- 363.088381 187.9
[M+CH3COO]- 377.104031 212.2
[M+Na-2H]- 339.064846 174.2
[M]+ 318.08963142 179.3
[M]- 318.09072858 179.3
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.