CID 9588862

1h-pyrazole-4-carboxylic acid, 1-methyl-3-(((phenylmethylene)hydrazino)sulfonyl)-, ethyl ester

Structural Information

Molecular Formula
C14H16N4O4S
SMILES
CCOC(=O)C1=CN(N=C1S(=O)(=O)N/N=C/C2=CC=CC=C2)C
InChI
InChI=1S/C14H16N4O4S/c1-3-22-14(19)12-10-18(2)16-13(12)23(20,21)17-15-9-11-7-5-4-6-8-11/h4-10,17H,3H2,1-2H3/b15-9+
InChIKey
DVFZRUNWNRDADG-OQLLNIDSSA-N
Compound name
ethyl 3-[[(E)-benzylideneamino]sulfamoyl]-1-methylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.08923 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.096506 176.3
[M+Na]+ 359.078448 184.2
[M-H]- 335.081954 182.5
[M+NH4]+ 354.123053 189.5
[M+K]+ 375.052388 180.9
[M+H-H2O]+ 319.086490 167.6
[M+HCOO]- 381.087431 196.2
[M+CH3COO]- 395.103081 210.7
[M+Na-2H]- 357.063896 179.4
[M]+ 336.08868142 182.1
[M]- 336.08977858 182.1
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.