CID 132939

Oxazole yellow

Structural Information

Molecular Formula
C24H29N3O
SMILES
CN1C2=CC=CC=C2OC1=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C
InChI
InChI=1S/C24H29N3O/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2
InChIKey
DWBLAOWJYNNBQB-UHFFFAOYSA-N
Compound name
trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

264
References

6285
Patents

375.23105 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.23833 198.2
[M+Na]+ 398.22027 204.8
[M-H]- 374.22377 205.8
[M+NH4]+ 393.26487 209.9
[M+K]+ 414.19421 188.6
[M+H-H2O]+ 358.22831 193.2
[M+HCOO]- 420.22925 214.2
[M+CH3COO]- 434.24490 212.9
[M+Na-2H]- 396.20572 206.9
[M]+ 375.23050 198.6
[M]- 375.23160 198.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe