CID 3156565

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

Structural Information

Molecular Formula
C5H5N3O4
SMILES
C1=CN(N=C1[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C5H5N3O4/c9-5(10)3-7-2-1-4(6-7)8(11)12/h1-2H,3H2,(H,9,10)
InChIKey
CHUMLUJOYBGBEX-UHFFFAOYSA-N
Compound name
2-(3-nitropyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

171.028 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.035276 129.8
[M+Na]+ 194.017218 137.8
[M-H]- 170.020724 130.2
[M+NH4]+ 189.061823 147.6
[M+K]+ 209.991158 133.2
[M+H-H2O]+ 154.025260 127.8
[M+HCOO]- 216.026201 153.2
[M+CH3COO]- 230.041851 168.1
[M+Na-2H]- 192.002666 137.2
[M]+ 171.02745142 128.4
[M]- 171.02854858 128.4
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