CID 43546101

N-(2-isothiocyanatoethyl)methanesulfonamide

Structural Information

Molecular Formula
C4H8N2O2S2
SMILES
CS(=O)(=O)NCCN=C=S
InChI
InChI=1S/C4H8N2O2S2/c1-10(7,8)6-3-2-5-4-9/h6H,2-3H2,1H3
InChIKey
AAZVAWKFTJNUEP-UHFFFAOYSA-N
Compound name
N-(2-isothiocyanatoethyl)methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.00272 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.01000 134.8
[M+Na]+ 202.99194 142.3
[M-H]- 178.99544 136.2
[M+NH4]+ 198.03654 154.9
[M+K]+ 218.96588 138.8
[M+H-H2O]+ 162.99998 128.8
[M+HCOO]- 225.00092 150.3
[M+CH3COO]- 239.01657 182.2
[M+Na-2H]- 200.97739 138.4
[M]+ 180.00217 137.2
[M]- 180.00327 137.2
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.