CID 100798

4333-21-5

Structural Information

Molecular Formula
C12H12N2OS
SMILES
C1CC2C(=O)N(C(=S)N2C1)C3=CC=CC=C3
InChI
InChI=1S/C12H12N2OS/c15-11-10-7-4-8-13(10)12(16)14(11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKey
YNJJBMAKBUZCKN-UHFFFAOYSA-N
Compound name
2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

33
Patents

232.06703 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.074306 152.2
[M+Na]+ 255.056248 162.2
[M-H]- 231.059754 158.0
[M+NH4]+ 250.100853 173.1
[M+K]+ 271.030188 158.0
[M+H-H2O]+ 215.064290 146.1
[M+HCOO]- 277.065231 167.7
[M+CH3COO]- 291.080881 165.0
[M+Na-2H]- 253.041696 150.7
[M]+ 232.06648142 152.0
[M]- 232.06757858 152.0
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