CID 12217053

3,4-dimethyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C4H7N3
SMILES
CC1=NN=CN1C
InChI
InChI=1S/C4H7N3/c1-4-6-5-3-7(4)2/h3H,1-2H3
InChIKey
QBDXSEYWEKKYSH-UHFFFAOYSA-N
Compound name
3,4-dimethyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

495
Patents

97.063995 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.071271 115.9
[M+Na]+ 120.05321 126.4
[M-H]- 96.056719 116.1
[M+NH4]+ 115.09782 137.4
[M+K]+ 136.02715 126.0
[M+H-H2O]+ 80.061255 108.9
[M+HCOO]- 142.06220 138.9
[M+CH3COO]- 156.07785 165.9
[M+Na-2H]- 118.03866 123.6
[M]+ 97.063446 116.6
[M]- 97.064544 116.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe