CID 106501

68083-28-3

Structural Information

Molecular Formula
C19H19N2O5S
SMILES
CC[N+]1=C(OC2=C1C=C(C=C2)S(=O)(=O)O)C=CN(C3=CC=CC=C3)C(=O)C
InChI
InChI=1S/C19H18N2O5S/c1-3-20-17-13-16(27(23,24)25)9-10-18(17)26-19(20)11-12-21(14(2)22)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/p+1
InChIKey
JHQQVABRANWCLG-UHFFFAOYSA-O
Compound name
2-[2-(N-acetylanilino)ethenyl]-3-ethyl-1,3-benzoxazol-3-ium-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

387.10147 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.10875 184.4
[M+Na]+ 410.09069 198.1
[M+NH4]+ 405.13529 190.7
[M+K]+ 426.06463 194.2
[M-H]- 386.09419 189.0
[M+Na-2H]- 408.07614 190.6
[M]+ 387.10092 188.3
[M]- 387.10202 188.3
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.