CID 112606

63149-00-8

Structural Information

Molecular Formula
C19H19N2O4S
SMILES
CC[N+]1=C(OC2=C1C=C(C=C2)S(=O)(=O)O)C=C/C=C/NC3=CC=CC=C3
InChI
InChI=1S/C19H18N2O4S/c1-2-21-17-14-16(26(22,23)24)11-12-18(17)25-19(21)10-6-7-13-20-15-8-4-3-5-9-15/h3-14H,2H2,1H3,(H,22,23,24)/p+1
InChIKey
WMZXODXRKNUELQ-UHFFFAOYSA-O
Compound name
2-[(3E)-4-anilinobuta-1,3-dienyl]-3-ethyl-1,3-benzoxazol-3-ium-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.10657 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.11385 182.8
[M+Na]+ 394.09579 197.3
[M+NH4]+ 389.14039 189.6
[M+K]+ 410.06973 191.4
[M-H]- 370.09929 187.9
[M+Na-2H]- 392.08124 189.3
[M]+ 371.10602 187.0
[M]- 371.10712 187.0
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.