CID 110421

Einecs 271-166-1

Structural Information

Molecular Formula
C30H29N2O4S
SMILES
CC[N+]1=C(C(C2=C1C=CC(=C2)S(=O)(=O)C3=CC=CC=C3)(C)C)C=CC4=C(N(OC4=O)C)C5=CC=CC=C5
InChI
InChI=1S/C30H29N2O4S/c1-5-32-26-18-16-23(37(34,35)22-14-10-7-11-15-22)20-25(26)30(2,3)27(32)19-17-24-28(31(4)36-29(24)33)21-12-8-6-9-13-21/h6-20H,5H2,1-4H3/q+1
InChIKey
KKGYWNIOQMGKIP-UHFFFAOYSA-N
Compound name
4-[2-[5-(benzenesulfonyl)-1-ethyl-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-methyl-3-phenyl-1,2-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.1848 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.19208 231.4
[M+Na]+ 536.17402 242.3
[M-H]- 512.17752 245.3
[M+NH4]+ 531.21862 240.7
[M+K]+ 552.14796 230.6
[M+H-H2O]+ 496.18206 225.2
[M+HCOO]- 558.18300 245.3
[M+CH3COO]- 572.19865 233.6
[M+Na-2H]- 534.15947 231.5
[M]+ 513.18425 238.6
[M]- 513.18535 238.6
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.