CID 23256

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

Structural Information

Molecular Formula
C4H4ClN3O2
SMILES
CC1=C(C(=NN1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C4H4ClN3O2/c1-2-3(8(9)10)4(5)7-6-2/h1H3,(H,6,7)
InChIKey
ZCHRCALASPNJEQ-UHFFFAOYSA-N
Compound name
3-chloro-5-methyl-4-nitro-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

237
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

literature stripe

Patent stripe

patents stripe