CID 3000563

2-(dimethylamino)pyridine-4-carbothioamide

Structural Information

Molecular Formula
C8H11N3S
SMILES
CN(C)C1=NC=CC(=C1)C(=S)N
InChI
InChI=1S/C8H11N3S/c1-11(2)7-5-6(8(9)12)3-4-10-7/h3-5H,1-2H3,(H2,9,12)
InChIKey
VCRJDVBHODIJEN-UHFFFAOYSA-N
Compound name
2-(dimethylamino)pyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

181.06737 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.07465 137.4
[M+Na]+ 204.05659 144.9
[M-H]- 180.06009 141.0
[M+NH4]+ 199.10119 156.5
[M+K]+ 220.03053 142.6
[M+H-H2O]+ 164.06463 130.3
[M+HCOO]- 226.06557 156.5
[M+CH3COO]- 240.08122 188.3
[M+Na-2H]- 202.04204 140.0
[M]+ 181.06682 137.4
[M]- 181.06792 137.4
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