CID 6913121

Oxazole yellow

Structural Information

Molecular Formula
C24H29N3O
SMILES
CN\1C2=CC=CC=C2O/C1=C\C3=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-[(Z)-(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

126
References

11
Patents

375.23105 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.238326 198.2
[M+Na]+ 398.220268 204.8
[M-H]- 374.223774 205.8
[M+NH4]+ 393.264873 209.9
[M+K]+ 414.194208 188.6
[M+H-H2O]+ 358.228310 193.2
[M+HCOO]- 420.229251 214.2
[M+CH3COO]- 434.244901 212.9
[M+Na-2H]- 396.205716 206.9
[M]+ 375.23050142 198.6
[M]- 375.23159858 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

No literature data available for this compound.

Patent stripe

patents stripe