CID 135537963

4-chloro-3-methyl-5-nitro-1h-pyrazole

Structural Information

Molecular Formula
C4H4ClN3O2
SMILES
CC1=NNC(=C1Cl)[N+](=O)[O-]
InChI
InChI=1S/C4H4ClN3O2/c1-2-3(5)4(7-6-2)8(9)10/h1H3,(H,6,7)
InChIKey
RVRMXEGIHGSLHB-UHFFFAOYSA-N
Compound name
4-chloro-3-methyl-5-nitro-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

160.9992 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.00648 127.6
[M+Na]+ 183.98842 137.6
[M-H]- 159.99192 127.9
[M+NH4]+ 179.03302 147.1
[M+K]+ 199.96236 130.6
[M+H-H2O]+ 143.99646 126.8
[M+HCOO]- 205.99740 146.9
[M+CH3COO]- 220.01305 166.3
[M+Na-2H]- 181.97387 134.9
[M]+ 160.99865 126.6
[M]- 160.99975 126.6
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

patents stripe