CID 2560317

1-[4-(1h-1,2,4-triazol-1-yl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C10H9N3O
SMILES
CC(=O)C1=CC=C(C=C1)N2C=NC=N2
InChI
InChI=1S/C10H9N3O/c1-8(14)9-2-4-10(5-3-9)13-7-11-6-12-13/h2-7H,1H3
InChIKey
KSFALYRBPWXTPD-UHFFFAOYSA-N
Compound name
1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

187.07455 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.081826 138.5
[M+Na]+ 210.063768 147.8
[M-H]- 186.067274 141.7
[M+NH4]+ 205.108373 155.7
[M+K]+ 226.037708 145.0
[M+H-H2O]+ 170.071810 129.7
[M+HCOO]- 232.072751 160.4
[M+CH3COO]- 246.088401 181.3
[M+Na-2H]- 208.049216 144.2
[M]+ 187.07400142 139.0
[M]- 187.07509858 139.0
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

patents stripe