CID 54595859

3-methyl-4-(1h-1,2,4-triazol-1-yl)benzaldehyde

Structural Information

Molecular Formula
C10H9N3O
SMILES
CC1=C(C=CC(=C1)C=O)N2C=NC=N2
InChI
InChI=1S/C10H9N3O/c1-8-4-9(5-14)2-3-10(8)13-7-11-6-12-13/h2-7H,1H3
InChIKey
OOZQBLQAOVWUGK-UHFFFAOYSA-N
Compound name
3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

187.07455 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.081826 138.3
[M+Na]+ 210.063768 148.9
[M-H]- 186.067274 141.8
[M+NH4]+ 205.108373 155.9
[M+K]+ 226.037708 145.6
[M+H-H2O]+ 170.071810 129.7
[M+HCOO]- 232.072751 161.3
[M+CH3COO]- 246.088401 181.6
[M+Na-2H]- 208.049216 144.4
[M]+ 187.07400142 139.8
[M]- 187.07509858 139.8
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