CID 45490113

1-methyl-4-[(e)-2-nitroethenyl]-1h-pyrazole

Structural Information

Molecular Formula
C6H7N3O2
SMILES
CN1C=C(C=N1)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O2/c1-8-5-6(4-7-8)2-3-9(10)11/h2-5H,1H3/b3-2+
InChIKey
QVIOAKYACIEATD-NSCUHMNNSA-N
Compound name
1-methyl-4-[(E)-2-nitroethenyl]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

153.05383 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.061106 129.3
[M+Na]+ 176.043048 138.1
[M-H]- 152.046554 130.9
[M+NH4]+ 171.087653 148.9
[M+K]+ 192.016988 132.7
[M+H-H2O]+ 136.051090 127.2
[M+HCOO]- 198.052031 154.4
[M+CH3COO]- 212.067681 168.5
[M+Na-2H]- 174.028496 137.4
[M]+ 153.05328142 128.1
[M]- 153.05437858 128.1
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