CID 113911

63816-20-6

Structural Information

Molecular Formula
C16H14ClN2O
SMILES
C[N+]1=C(OC2=C1C=CC(=C2)Cl)C=CNC3=CC=CC=C3
InChI
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)11-15(14)20-16(19)9-10-18-13-5-3-2-4-6-13/h2-11H,1H3/p+1
InChIKey
VXPBCWCCABYCIA-UHFFFAOYSA-O
Compound name
N-[2-(6-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.07947 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08675 166.8
[M+Na]+ 308.06869 177.6
[M-H]- 284.07219 174.4
[M+NH4]+ 303.11329 183.3
[M+K]+ 324.04263 166.1
[M+H-H2O]+ 268.07673 162.0
[M+HCOO]- 330.07767 186.5
[M+CH3COO]- 344.09332 193.8
[M+Na-2H]- 306.05414 175.4
[M]+ 285.07892 170.7
[M]- 285.08002 170.7
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.