CID 112606

Einecs 263-949-1

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 187.9
[M+Na]+ 394.09579 197.0
[M-H]- 370.09929 194.6
[M+NH4]+ 389.14039 199.8
[M+K]+ 410.06973 185.5
[M+H-H2O]+ 354.10383 183.2
[M+HCOO]- 416.10477 204.6
[M+CH3COO]- 430.12042 203.7
[M+Na-2H]- 392.08124 194.7
[M]+ 371.10602 192.3
[M]- 371.10712 192.3
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.