CID 269242

13051-12-2

Structural Information

Molecular Formula
C10H8ClN3O3
SMILES
CC1(C(=NNC1=O)C2=CC=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C10H8ClN3O3/c1-10(11)8(12-13-9(10)15)6-2-4-7(5-3-6)14(16)17/h2-5H,1H3,(H,13,15)
InChIKey
PKMIQRXXRIDMQR-UHFFFAOYSA-N
Compound name
4-chloro-4-methyl-3-(4-nitrophenyl)-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.02542 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.03270 150.5
[M+Na]+ 276.01464 159.8
[M-H]- 252.01814 154.0
[M+NH4]+ 271.05924 167.9
[M+K]+ 291.98858 151.2
[M+H-H2O]+ 236.02268 148.8
[M+HCOO]- 298.02362 168.2
[M+CH3COO]- 312.03927 182.1
[M+Na-2H]- 274.00009 157.0
[M]+ 253.02487 149.4
[M]- 253.02597 149.4
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

No patent data available for this compound.