CID 49095

Tl 387

Structural Information

Molecular Formula
C4H7ClN2O4
SMILES
COC(=O)N(CCCl)[N+](=O)[O-]
InChI
InChI=1S/C4H7ClN2O4/c1-11-4(8)6(3-2-5)7(9)10/h2-3H2,1H3
InChIKey
WVIOMWUTPSKREM-UHFFFAOYSA-N
Compound name
methyl N-(2-chloroethyl)-N-nitrocarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.00943 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.01671 133.0
[M+Na]+ 204.99865 140.1
[M-H]- 181.00215 134.8
[M+NH4]+ 200.04325 153.2
[M+K]+ 220.97259 136.7
[M+H-H2O]+ 165.00669 133.6
[M+HCOO]- 227.00763 155.5
[M+CH3COO]- 241.02328 176.8
[M+Na-2H]- 202.98410 139.7
[M]+ 182.00888 136.0
[M]- 182.00998 136.0
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.