CID 3088070

Brn 5615278

Structural Information

Molecular Formula
C9H10ClN3O6S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NS(=O)(=O)NC(=O)OCCCl
InChI
InChI=1S/C9H10ClN3O6S/c10-4-5-19-9(14)12-20(17,18)11-7-2-1-3-8(6-7)13(15)16/h1-3,6,11H,4-5H2,(H,12,14)
InChIKey
YGUWTQATQVLSEN-UHFFFAOYSA-N
Compound name
2-chloroethyl N-[(3-nitrophenyl)sulfamoyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.9979 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.00518 162.3
[M+Na]+ 345.98712 167.3
[M-H]- 321.99062 165.7
[M+NH4]+ 341.03172 175.5
[M+K]+ 361.96106 159.9
[M+H-H2O]+ 305.99516 160.8
[M+HCOO]- 367.99610 178.6
[M+CH3COO]- 382.01175 196.2
[M+Na-2H]- 343.97257 169.5
[M]+ 322.99735 165.1
[M]- 322.99845 165.1
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.