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]+ 222.069566 146.0
[M+Na]+ 244.051508 154.0
[M-H]- 220.055014 146.5
[M+NH4]+ 239.096113 161.2
[M+K]+ 260.025448 149.3
[M+H-H2O]+ 204.059550 138.2
[M+HCOO]- 266.060491 160.0
[M+CH3COO]- 280.076141 157.1
[M+Na-2H]- 242.036956 148.4
[M]+ 221.06174142 145.5
[M]- 221.06283858 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.