CID 3063500

1-isobutylpyrrole-2-carbothioamide

Structural Information

Molecular Formula
C9H14N2S
SMILES
CC(C)CN1C=CC=C1C(=S)N
InChI
InChI=1S/C9H14N2S/c1-7(2)6-11-5-3-4-8(11)9(10)12/h3-5,7H,6H2,1-2H3,(H2,10,12)
InChIKey
CBIFRIQYHOQDDG-UHFFFAOYSA-N
Compound name
1-(2-methylpropyl)pyrrole-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

182.08777 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.095046 141.1
[M+Na]+ 205.076988 148.7
[M-H]- 181.080494 143.4
[M+NH4]+ 200.121593 161.8
[M+K]+ 221.050928 146.0
[M+H-H2O]+ 165.085030 134.9
[M+HCOO]- 227.085971 158.3
[M+CH3COO]- 241.101621 183.9
[M+Na-2H]- 203.062436 139.9
[M]+ 182.08722142 141.2
[M]- 182.08831858 141.2
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