CID 722518

2-(3,5-dimethyl-4-nitro-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula
C7H9N3O4
SMILES
CC1=C(C(=NN1CC(=O)O)C)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O4/c1-4-7(10(13)14)5(2)9(8-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKey
BFNTYPOJGJVSTK-UHFFFAOYSA-N
Compound name
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

199.05931 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.06659 138.4
[M+Na]+ 222.04853 147.4
[M-H]- 198.05203 139.3
[M+NH4]+ 217.09313 155.7
[M+K]+ 238.02247 142.2
[M+H-H2O]+ 182.05657 136.7
[M+HCOO]- 244.05751 161.1
[M+CH3COO]- 258.07316 176.5
[M+Na-2H]- 220.03398 143.6
[M]+ 199.05876 138.5
[M]- 199.05986 138.5
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