CID 3399691

Phenyl(4h-1,2,4-triazol-3-yl)methanol

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1=CC=C(C=C1)C(C2=NC=NN2)O
InChI
InChI=1S/C9H9N3O/c13-8(9-10-6-11-12-9)7-4-2-1-3-5-7/h1-6,8,13H,(H,10,11,12)
InChIKey
LMZVNLVHAMIVEJ-UHFFFAOYSA-N
Compound name
phenyl(1H-1,2,4-triazol-5-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

175.07455 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.081826 135.9
[M+Na]+ 198.063768 143.4
[M-H]- 174.067274 136.0
[M+NH4]+ 193.108373 151.9
[M+K]+ 214.037708 139.7
[M+H-H2O]+ 158.071810 127.4
[M+HCOO]- 220.072751 154.9
[M+CH3COO]- 234.088401 147.7
[M+Na-2H]- 196.049216 141.9
[M]+ 175.07400142 132.6
[M]- 175.07509858 132.6
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