CID 97220

33024-34-9

Structural Information

Molecular Formula
C10H12ClN3O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C10H12ClN3O4S/c1-8-2-4-9(5-3-8)19(17,18)12-10(15)14(13-16)7-6-11/h2-5H,6-7H2,1H3,(H,12,15)
InChIKey
OJNXBFXPODIQKI-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(4-methylphenyl)sulfonyl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.0237 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.03098 163.7
[M+Na]+ 328.01292 170.8
[M-H]- 304.01642 170.3
[M+NH4]+ 323.05752 180.1
[M+K]+ 343.98686 168.4
[M+H-H2O]+ 288.02096 157.1
[M+HCOO]- 350.02190 181.9
[M+CH3COO]- 364.03755 208.6
[M+Na-2H]- 325.99837 168.1
[M]+ 305.02315 170.7
[M]- 305.02425 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.