CID 4715185

2-(3-methyl-4-nitro-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula
C6H7N3O4
SMILES
CC1=NN(C=C1[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C6H7N3O4/c1-4-5(9(12)13)2-8(7-4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKey
XIXBNMMGKJHUJH-UHFFFAOYSA-N
Compound name
2-(3-methyl-4-nitropyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

185.04366 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05094 134.2
[M+Na]+ 208.03288 142.7
[M-H]- 184.03638 134.8
[M+NH4]+ 203.07748 151.7
[M+K]+ 224.00682 137.7
[M+H-H2O]+ 168.04092 132.3
[M+HCOO]- 230.04186 157.2
[M+CH3COO]- 244.05751 172.3
[M+Na-2H]- 206.01833 140.4
[M]+ 185.04311 133.5
[M]- 185.04421 133.5
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