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]+ 212.06975 142.4
[M+Na]+ 234.05169 154.5
[M-H]- 210.05519 143.6
[M+NH4]+ 229.09629 158.9
[M+K]+ 250.02563 150.8
[M+H-H2O]+ 194.05973 132.6
[M+HCOO]- 256.06067 159.0
[M+CH3COO]- 270.07632 155.4
[M+Na-2H]- 232.03714 145.5
[M]+ 211.06192 146.6
[M]- 211.06302 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.