CID 5273670

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide

Structural Information

Molecular Formula
C11H12N4S2
SMILES
CN1C=NN=C1SCC2=CC=C(C=C2)C(=S)N
InChI
InChI=1S/C11H12N4S2/c1-15-7-13-14-11(15)17-6-8-2-4-9(5-3-8)10(12)16/h2-5,7H,6H2,1H3,(H2,12,16)
InChIKey
HNQILKLGEOAWES-UHFFFAOYSA-N
Compound name
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.05035 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.05763 154.8
[M+Na]+ 287.03957 165.0
[M-H]- 263.04307 157.8
[M+NH4]+ 282.08417 170.0
[M+K]+ 303.01351 158.7
[M+H-H2O]+ 247.04761 147.4
[M+HCOO]- 309.04855 166.2
[M+CH3COO]- 323.06420 166.1
[M+Na-2H]- 285.02502 153.7
[M]+ 264.04980 156.3
[M]- 264.05090 156.3
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

No patent data available for this compound.