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 186.6
[M+Na]+ 397.11926 196.2
[M-H]- 373.12276 193.4
[M+NH4]+ 392.16386 200.1
[M+K]+ 413.09320 190.6
[M+H-H2O]+ 357.12730 179.9
[M+HCOO]- 419.12824 198.1
[M+CH3COO]- 433.14389 212.3
[M+Na-2H]- 395.10471 184.9
[M]+ 374.12949 188.2
[M]- 374.13059 188.2
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