CID 3749561

763126-18-7

Structural Information

Molecular Formula
C15H14N4O
SMILES
C1=CC=C(C(=C1)CNC2=CC=C(C=C2)N3C=NC=N3)O
InChI
InChI=1S/C15H14N4O/c20-15-4-2-1-3-12(15)9-17-13-5-7-14(8-6-13)19-11-16-10-18-19/h1-8,10-11,17,20H,9H2
InChIKey
NDQIUIGWJOIATQ-UHFFFAOYSA-N
Compound name
2-[[4-(1,2,4-triazol-1-yl)anilino]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.11676 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.124036 158.9
[M+Na]+ 289.105978 166.8
[M-H]- 265.109484 163.9
[M+NH4]+ 284.150583 171.7
[M+K]+ 305.079918 161.0
[M+H-H2O]+ 249.114020 148.5
[M+HCOO]- 311.114961 180.8
[M+CH3COO]- 325.130611 170.0
[M+Na-2H]- 287.091426 165.0
[M]+ 266.11621142 157.7
[M]- 266.11730858 157.7
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.