CID 4642802

5-chloro-6-methyl-3-phenyl-2,1-benzisoxazole

Structural Information

Molecular Formula
C14H10ClNO
SMILES
CC1=CC2=NOC(=C2C=C1Cl)C3=CC=CC=C3
InChI
InChI=1S/C14H10ClNO/c1-9-7-13-11(8-12(9)15)14(17-16-13)10-5-3-2-4-6-10/h2-8H,1H3
InChIKey
PLGFJTQMYDSPOS-UHFFFAOYSA-N
Compound name
5-chloro-6-methyl-3-phenyl-2,1-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

243.04509 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.052366 151.0
[M+Na]+ 266.034308 163.9
[M-H]- 242.037814 159.0
[M+NH4]+ 261.078913 170.1
[M+K]+ 282.008248 158.9
[M+H-H2O]+ 226.042350 144.3
[M+HCOO]- 288.043291 170.7
[M+CH3COO]- 302.058941 165.6
[M+Na-2H]- 264.019756 158.2
[M]+ 243.04454142 157.0
[M]- 243.04563858 157.0
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