CID 117025

Benzoxazolium, 2-[4-(acetylphenylamino)-1,3-butadienyl]-3-(3-sulfopropyl)-, inner salt

Structural Information

Molecular Formula
C22H23N2O5S
SMILES
CC(=O)N(C=CC=CC1=[N+](C2=CC=CC=C2O1)CCCS(=O)(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C22H22N2O5S/c1-18(25)23(19-10-3-2-4-11-19)15-8-7-14-22-24(16-9-17-30(26,27)28)20-12-5-6-13-21(20)29-22/h2-8,10-15H,9,16-17H2,1H3/p+1
InChIKey
LDBUAAMQOTVEFO-UHFFFAOYSA-O
Compound name
3-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

427.13278 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14006 204.3
[M+Na]+ 450.12200 210.8
[M-H]- 426.12550 211.6
[M+NH4]+ 445.16660 213.8
[M+K]+ 466.09594 200.9
[M+H-H2O]+ 410.13004 198.7
[M+HCOO]- 472.13098 219.7
[M+CH3COO]- 486.14663 215.8
[M+Na-2H]- 448.10745 209.0
[M]+ 427.13223 210.3
[M]- 427.13333 210.3
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

patents stripe