CID 112511

Dtxsid1069588

Structural Information

Molecular Formula
C19H22N2O4S
SMILES
CC1=CC(=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C)CC(C1)(C)C
InChI
InChI=1S/C19H22N2O4S/c1-12-9-14(11-19(3,4)10-12)17-13(2)20-21(18(17)22)15-5-7-16(8-6-15)26(23,24)25/h5-9H,10-11H2,1-4H3,(H,23,24,25)
InChIKey
JODXYSOVXFLUIZ-UHFFFAOYSA-N
Compound name
4-[3-methyl-5-oxo-4-(3,5,5-trimethylcyclohex-2-en-1-ylidene)pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

374.13004 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.13732 188.0
[M+Na]+ 397.11926 199.6
[M+NH4]+ 392.16386 194.6
[M+K]+ 413.09320 192.6
[M-H]- 373.12276 189.9
[M+Na-2H]- 395.10471 194.1
[M]+ 374.12949 190.7
[M]- 374.13059 190.7
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