CID 3000566

4-(methylamino)benzene-1-carbothioamide

Structural Information

Molecular Formula
C8H10N2S
SMILES
CNC1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C8H10N2S/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5,10H,1H3,(H2,9,11)
InChIKey
NGYUDNVSCXXVBH-UHFFFAOYSA-N
Compound name
4-(methylamino)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

166.05647 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.063746 133.0
[M+Na]+ 189.045688 140.2
[M-H]- 165.049194 136.4
[M+NH4]+ 184.090293 153.3
[M+K]+ 205.019628 136.6
[M+H-H2O]+ 149.053730 126.9
[M+HCOO]- 211.054671 152.8
[M+CH3COO]- 225.070321 182.2
[M+Na-2H]- 187.031136 136.2
[M]+ 166.05592142 131.1
[M]- 166.05701858 131.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe