CID 74882

2043-24-5

Structural Information

Molecular Formula
C5H7NOS
SMILES
CN1C(=O)CCC1=S
InChI
InChI=1S/C5H7NOS/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3
InChIKey
OLKFZBZMGOITSJ-UHFFFAOYSA-N
Compound name
1-methyl-5-sulfanylidenepyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

49
Patents

129.02484 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.03212 123.3
[M+Na]+ 152.01406 133.2
[M-H]- 128.01756 126.4
[M+NH4]+ 147.05866 146.9
[M+K]+ 167.98800 131.5
[M+H-H2O]+ 112.02210 118.5
[M+HCOO]- 174.02304 141.1
[M+CH3COO]- 188.03869 169.1
[M+Na-2H]- 149.99951 124.4
[M]+ 129.02429 123.3
[M]- 129.02539 123.3
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

patents stripe