CID 208601

32550-66-6

Structural Information

Molecular Formula
C10H11N3OS
SMILES
C1=CC=C(C=C1)CSC2=NC=NN2CO
InChI
InChI=1S/C10H11N3OS/c14-8-13-10(11-7-12-13)15-6-9-4-2-1-3-5-9/h1-5,7,14H,6,8H2
InChIKey
XMYSTTTTYXJVDU-UHFFFAOYSA-N
Compound name
(5-benzylsulfanyl-1,2,4-triazol-1-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.06229 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.069566 145.8
[M+Na]+ 244.051508 155.5
[M-H]- 220.055014 147.9
[M+NH4]+ 239.096113 162.1
[M+K]+ 260.025448 151.1
[M+H-H2O]+ 204.059550 137.9
[M+HCOO]- 266.060491 162.3
[M+CH3COO]- 280.076141 158.1
[M+Na-2H]- 242.036956 148.8
[M]+ 221.06174142 148.1
[M]- 221.06283858 148.1
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.