CID 13589313

1h-pyrrole-2-carbothioamide

Structural Information

Molecular Formula
C5H6N2S
SMILES
C1=CNC(=C1)C(=S)N
InChI
InChI=1S/C5H6N2S/c6-5(8)4-2-1-3-7-4/h1-3,7H,(H2,6,8)
InChIKey
KJEMJZMJDZLKRH-UHFFFAOYSA-N
Compound name
1H-pyrrole-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

137
Patents

126.02517 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03245 123.5
[M+Na]+ 149.01439 131.8
[M-H]- 125.01789 124.5
[M+NH4]+ 144.05899 145.4
[M+K]+ 164.98833 128.7
[M+H-H2O]+ 109.02243 117.8
[M+HCOO]- 171.02337 141.5
[M+CH3COO]- 185.03902 167.3
[M+Na-2H]- 146.99984 125.5
[M]+ 126.02462 120.5
[M]- 126.02572 120.5
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