CID 112478

62308-14-9

Structural Information

Molecular Formula
C14H14ClN5O5S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C3CCS(=O)(=O)C3
InChI
InChI=1S/C14H14ClN5O5S/c1-8-13(14(21)19(18-8)10-4-5-26(24,25)7-10)17-16-12-3-2-9(20(22)23)6-11(12)15/h2-3,6,10,13H,4-5,7H2,1H3
InChIKey
FNRBXWCMRXIJBE-UHFFFAOYSA-N
Compound name
4-[(2-chloro-4-nitrophenyl)diazenyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

399.0404 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.04768 183.3
[M+Na]+ 422.02962 193.6
[M+NH4]+ 417.07422 189.9
[M+K]+ 438.00356 191.1
[M-H]- 398.03312 187.7
[M+Na-2H]- 420.01507 189.7
[M]+ 399.03985 186.3
[M]- 399.04095 186.3
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.