CID 45034454

1-phenyl-2-(1h-1,2,4-triazol-5-ylsulfanyl)ethan-1-ol

Structural Information

Molecular Formula
C10H11N3OS
SMILES
C1=CC=C(C=C1)C(CSC2=NC=NN2)O
InChI
InChI=1S/C10H11N3OS/c14-9(8-4-2-1-3-5-8)6-15-10-11-7-12-13-10/h1-5,7,9,14H,6H2,(H,11,12,13)
InChIKey
CWQCLTZJZGUYJQ-UHFFFAOYSA-N
Compound name
1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanol
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]+ 222.06957 146.0
[M+Na]+ 244.05151 154.0
[M-H]- 220.05501 146.5
[M+NH4]+ 239.09611 161.2
[M+K]+ 260.02545 149.3
[M+H-H2O]+ 204.05955 138.2
[M+HCOO]- 266.06049 160.0
[M+CH3COO]- 280.07614 157.1
[M+Na-2H]- 242.03696 148.4
[M]+ 221.06174 145.5
[M]- 221.06284 145.5
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.