CID 64981452

3-(aminomethyl)benzene-1-carbothioamide hydrochloride

Structural Information

Molecular Formula
C8H10N2S
SMILES
C1=CC(=CC(=C1)C(=S)N)CN
InChI
InChI=1S/C8H10N2S/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H2,10,11)
InChIKey
OVOCMJOQRRALMF-UHFFFAOYSA-N
Compound name
3-(aminomethyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

166.05647 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.063746 133.3
[M+Na]+ 189.045688 140.6
[M-H]- 165.049194 136.2
[M+NH4]+ 184.090293 153.3
[M+K]+ 205.019628 136.6
[M+H-H2O]+ 149.053730 127.3
[M+HCOO]- 211.054671 152.5
[M+CH3COO]- 225.070321 181.6
[M+Na-2H]- 187.031136 135.5
[M]+ 166.05592142 130.5
[M]- 166.05701858 130.5
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