CID 816768

4-(dimethylamino)benzenecarbothioamide

Structural Information

Molecular Formula
C9H12N2S
SMILES
CN(C)C1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C9H12N2S/c1-11(2)8-5-3-7(4-6-8)9(10)12/h3-6H,1-2H3,(H2,10,12)
InChIKey
VBQDGXAMTXINAS-UHFFFAOYSA-N
Compound name
4-(dimethylamino)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

40
Patents

180.07211 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07939 137.8
[M+Na]+ 203.06133 144.7
[M-H]- 179.06483 142.7
[M+NH4]+ 198.10593 158.2
[M+K]+ 219.03527 142.4
[M+H-H2O]+ 163.06937 131.4
[M+HCOO]- 225.07031 157.8
[M+CH3COO]- 239.08596 188.7
[M+Na-2H]- 201.04678 139.8
[M]+ 180.07156 137.6
[M]- 180.07266 137.6
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