CID 62136613

4-(dimethyl-1h-1,2,4-triazol-1-yl)-2-methylbenzaldehyde

Structural Information

Molecular Formula
C12H13N3O
SMILES
CC1=C(C=CC(=C1)N2C(=NC(=N2)C)C)C=O
InChI
InChI=1S/C12H13N3O/c1-8-6-12(5-4-11(8)7-16)15-10(3)13-9(2)14-15/h4-7H,1-3H3
InChIKey
KVJDLYYDYIVVQL-UHFFFAOYSA-N
Compound name
4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.10587 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.11315 147.3
[M+Na]+ 238.09509 158.8
[M-H]- 214.09859 151.2
[M+NH4]+ 233.13969 164.4
[M+K]+ 254.06903 155.0
[M+H-H2O]+ 198.10313 138.9
[M+HCOO]- 260.10407 169.6
[M+CH3COO]- 274.11972 189.9
[M+Na-2H]- 236.08054 150.8
[M]+ 215.10532 150.3
[M]- 215.10642 150.3
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.