CID 3063498

1h-pyrrole-2-carbothioamide, 1-(1-methylethyl)-

Structural Information

Molecular Formula
C8H12N2S
SMILES
CC(C)N1C=CC=C1C(=S)N
InChI
InChI=1S/C8H12N2S/c1-6(2)10-5-3-4-7(10)8(9)11/h3-6H,1-2H3,(H2,9,11)
InChIKey
TYSCIPJPUXJQSX-UHFFFAOYSA-N
Compound name
1-propan-2-ylpyrrole-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

168.07211 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.079386 136.7
[M+Na]+ 191.061328 144.7
[M-H]- 167.064834 139.1
[M+NH4]+ 186.105933 157.9
[M+K]+ 207.035268 142.2
[M+H-H2O]+ 151.069370 130.6
[M+HCOO]- 213.070311 154.1
[M+CH3COO]- 227.085961 180.9
[M+Na-2H]- 189.046776 135.9
[M]+ 168.07156142 136.4
[M]- 168.07265858 136.4
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