CID 3063501

1-allylpyrrole-2-carbothioamide

Structural Information

Molecular Formula
C8H10N2S
SMILES
C=CCN1C=CC=C1C(=S)N
InChI
InChI=1S/C8H10N2S/c1-2-5-10-6-3-4-7(10)8(9)11/h2-4,6H,1,5H2,(H2,9,11)
InChIKey
PGIUFQXXLLAUIR-UHFFFAOYSA-N
Compound name
1-prop-2-enylpyrrole-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

166.05647 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.06375 135.3
[M+Na]+ 189.04569 144.0
[M-H]- 165.04919 137.7
[M+NH4]+ 184.09029 156.6
[M+K]+ 205.01963 140.4
[M+H-H2O]+ 149.05373 129.3
[M+HCOO]- 211.05467 154.1
[M+CH3COO]- 225.07032 179.1
[M+Na-2H]- 187.03114 135.7
[M]+ 166.05592 135.0
[M]- 166.05702 135.0
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

patents stripe