CID 112591

63148-85-6

Structural Information

Molecular Formula
C21H21N2O5S
SMILES
CC[N+]1=C(OC2=C1C=C(C=C2)S(=O)(=O)O)C=CC=CN(C3=CC=CC=C3)C(=O)C
InChI
InChI=1S/C21H20N2O5S/c1-3-22-19-15-18(29(25,26)27)12-13-20(19)28-21(22)11-7-8-14-23(16(2)24)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3/p+1
InChIKey
NQNSPTOSRIHBGE-UHFFFAOYSA-O
Compound name
2-[4-(N-acetylanilino)buta-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

413.11713 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.12441 199.7
[M+Na]+ 436.10635 207.4
[M-H]- 412.10985 207.6
[M+NH4]+ 431.15095 210.1
[M+K]+ 452.08029 197.8
[M+H-H2O]+ 396.11439 194.5
[M+HCOO]- 458.11533 215.3
[M+CH3COO]- 472.13098 214.2
[M+Na-2H]- 434.09180 204.2
[M]+ 413.11658 205.8
[M]- 413.11768 205.8
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.