CID 63385056

3-chloro-4-[1-(propan-2-yl)-1h-pyrazol-4-yl]-4h-1,2,4-triazole

Structural Information

Molecular Formula
C8H10ClN5
SMILES
CC(C)N1C=C(C=N1)N2C=NN=C2Cl
InChI
InChI=1S/C8H10ClN5/c1-6(2)14-4-7(3-11-14)13-5-10-12-8(13)9/h3-6H,1-2H3
InChIKey
LEGSHDNICMJTCP-UHFFFAOYSA-N
Compound name
3-chloro-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.06247 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.069746 142.4
[M+Na]+ 234.051688 154.5
[M-H]- 210.055194 143.6
[M+NH4]+ 229.096293 158.9
[M+K]+ 250.025628 150.8
[M+H-H2O]+ 194.059730 132.6
[M+HCOO]- 256.060671 159.0
[M+CH3COO]- 270.076321 155.4
[M+Na-2H]- 232.037136 145.5
[M]+ 211.06192142 146.6
[M]- 211.06301858 146.6
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.