CID 780423

3-benzylsulfanyl-4-methyl-4h-[1,2,4]triazole

Structural Information

Molecular Formula
C10H11N3S
SMILES
CN1C=NN=C1SCC2=CC=CC=C2
InChI
InChI=1S/C10H11N3S/c1-13-8-11-12-10(13)14-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKey
RJHHDTWFWCTHLK-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

1
Patents

205.06737 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.07465 142.2
[M+Na]+ 228.05659 152.6
[M-H]- 204.06009 145.7
[M+NH4]+ 223.10119 160.0
[M+K]+ 244.03053 148.7
[M+H-H2O]+ 188.06463 134.2
[M+HCOO]- 250.06557 160.0
[M+CH3COO]- 264.08122 155.4
[M+Na-2H]- 226.04204 145.5
[M]+ 205.06682 145.0
[M]- 205.06792 145.0
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