CID 44971

63884-83-3

Structural Information

Molecular Formula
C13H16Cl2N2O3
SMILES
CC1=CC(=CC(=C1N=O)C)OC(=O)N(CCCl)CCCl
InChI
InChI=1S/C13H16Cl2N2O3/c1-9-7-11(8-10(2)12(9)16-19)20-13(18)17(5-3-14)6-4-15/h7-8H,3-6H2,1-2H3
InChIKey
FZFLXPZCRIPDIE-UHFFFAOYSA-N
Compound name
(3,5-dimethyl-4-nitrosophenyl) N,N-bis(2-chloroethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0538 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.061076 169.4
[M+Na]+ 341.043018 178.2
[M-H]- 317.046524 175.4
[M+NH4]+ 336.087623 186.5
[M+K]+ 357.016958 175.0
[M+H-H2O]+ 301.051060 163.9
[M+HCOO]- 363.052001 187.2
[M+CH3COO]- 377.067651 214.5
[M+Na-2H]- 339.028466 171.3
[M]+ 318.05325142 178.9
[M]- 318.05434858 178.9
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.