CID 1279585

351996-53-7

Structural Information

Molecular Formula
C6H6ClN3O4
SMILES
CC1=C(C(=NN1CC(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C6H6ClN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)
InChIKey
ARQFVRQZKJYVKU-UHFFFAOYSA-N
Compound name
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

219.00468 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.01196 140.4
[M+Na]+ 241.99390 150.0
[M-H]- 217.99740 140.9
[M+NH4]+ 237.03850 157.5
[M+K]+ 257.96784 143.5
[M+H-H2O]+ 202.00194 139.5
[M+HCOO]- 264.00288 158.6
[M+CH3COO]- 278.01853 177.4
[M+Na-2H]- 239.97935 145.4
[M]+ 219.00413 141.8
[M]- 219.00523 141.8
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