CID 3063499

1h-pyrrole-2-carbothioamide, 1-propyl-

Structural Information

Molecular Formula
C8H12N2S
SMILES
CCCN1C=CC=C1C(=S)N
InChI
InChI=1S/C8H12N2S/c1-2-5-10-6-3-4-7(10)8(9)11/h3-4,6H,2,5H2,1H3,(H2,9,11)
InChIKey
VMKNKFIFJNMOEY-UHFFFAOYSA-N
Compound name
1-propylpyrrole-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

168.07211 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.07939 136.1
[M+Na]+ 191.06133 144.5
[M-H]- 167.06483 138.4
[M+NH4]+ 186.10593 157.4
[M+K]+ 207.03527 141.5
[M+H-H2O]+ 151.06937 130.0
[M+HCOO]- 213.07031 154.6
[M+CH3COO]- 227.08596 180.1
[M+Na-2H]- 189.04678 136.5
[M]+ 168.07156 136.5
[M]- 168.07266 136.5
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