CID 18414

Brn 2822376

Structural Information

Molecular Formula
C14H19Cl2N3O3
SMILES
COC(=O)NCC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C14H19Cl2N3O3/c1-22-14(21)17-10-13(20)18-11-2-4-12(5-3-11)19(8-6-15)9-7-16/h2-5H,6-10H2,1H3,(H,17,21)(H,18,20)
InChIKey
RPAFZRCNUFPYCK-UHFFFAOYSA-N
Compound name
methyl N-[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.08035 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08763 179.2
[M+Na]+ 370.06957 184.2
[M-H]- 346.07307 183.0
[M+NH4]+ 365.11417 193.5
[M+K]+ 386.04351 180.5
[M+H-H2O]+ 330.07761 173.1
[M+HCOO]- 392.07855 195.3
[M+CH3COO]- 406.09420 217.8
[M+Na-2H]- 368.05502 180.6
[M]+ 347.07980 185.2
[M]- 347.08090 185.2
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.