CID 6913121

152068-09-2

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

10
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

No literature data available for this compound.

Patent stripe

patents stripe