CID 719019

302804-66-6

Structural Information

Molecular Formula
C10H11N3S
SMILES
CC1=CC=C(C=C1)CSC2=NC=NN2
InChI
InChI=1S/C10H11N3S/c1-8-2-4-9(5-3-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKey
HOZZBLHTOQAIBU-UHFFFAOYSA-N
Compound name
5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

205.06737 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.07465 142.5
[M+Na]+ 228.05659 152.4
[M-H]- 204.06009 144.6
[M+NH4]+ 223.10119 159.5
[M+K]+ 244.03053 147.5
[M+H-H2O]+ 188.06463 134.7
[M+HCOO]- 250.06557 158.8
[M+CH3COO]- 264.08122 154.9
[M+Na-2H]- 226.04204 145.4
[M]+ 205.06682 143.5
[M]- 205.06792 143.5
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