CID 474272

S-(thiiran-2-ylmethyl) 4-nitrobenzenecarbothioate

Structural Information

Molecular Formula
C10H9NO3S2
SMILES
C1C(S1)CSC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO3S2/c12-10(16-6-9-5-15-9)7-1-3-8(4-2-7)11(13)14/h1-4,9H,5-6H2
InChIKey
UGLFQQFOKQBQGF-UHFFFAOYSA-N
Compound name
S-(thiiran-2-ylmethyl) 4-nitrobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.00238 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.00966 139.6
[M+Na]+ 277.99160 146.8
[M-H]- 253.99510 146.3
[M+NH4]+ 273.03620 151.3
[M+K]+ 293.96554 138.1
[M+H-H2O]+ 237.99964 136.9
[M+HCOO]- 300.00058 153.9
[M+CH3COO]- 314.01623 188.3
[M+Na-2H]- 275.97705 143.0
[M]+ 255.00183 141.7
[M]- 255.00293 141.7
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.