CID 20115292

3-[2-(difluoromethoxy)phenyl]-1h-1,2,4-triazol-5-amine

Structural Information

Molecular Formula
C9H8F2N4O
SMILES
C1=CC=C(C(=C1)C2=NC(=NN2)N)OC(F)F
InChI
InChI=1S/C9H8F2N4O/c10-8(11)16-6-4-2-1-3-5(6)7-13-9(12)15-14-7/h1-4,8H,(H3,12,13,14,15)
InChIKey
MQHFSPCARWCPHF-UHFFFAOYSA-N
Compound name
5-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.06662 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07390 143.8
[M+Na]+ 249.05584 152.8
[M-H]- 225.05934 142.9
[M+NH4]+ 244.10044 158.3
[M+K]+ 265.02978 148.5
[M+H-H2O]+ 209.06388 133.3
[M+HCOO]- 271.06482 162.7
[M+CH3COO]- 285.08047 187.4
[M+Na-2H]- 247.04129 147.2
[M]+ 226.06607 139.4
[M]- 226.06717 139.4
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.