CID 6911943

Einecs 268-185-2

Structural Information

Molecular Formula
C22H26NO5S
SMILES
CC/C(=C/C1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)O)/OCC
InChI
InChI=1S/C22H25NO5S/c1-3-19(27-4-2)16-22-23(13-8-14-29(24,25)26)20-15-18(11-12-21(20)28-22)17-9-6-5-7-10-17/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3/p+1/b19-16-
InChIKey
HBFKQGKELXIJKJ-MNDPQUGUSA-O
Compound name
3-[2-[(Z)-2-ethoxybut-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.15317 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16045 202.2
[M+Na]+ 439.14239 209.7
[M-H]- 415.14589 208.5
[M+NH4]+ 434.18699 212.3
[M+K]+ 455.11633 199.7
[M+H-H2O]+ 399.15043 197.1
[M+HCOO]- 461.15137 215.8
[M+CH3COO]- 475.16702 211.9
[M+Na-2H]- 437.12784 206.0
[M]+ 416.15262 209.7
[M]- 416.15372 209.7
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.