CID 29510

19219-99-9

Structural Information

Molecular Formula
C8H6ClNO
SMILES
CC1=NC2=C(O1)C=CC(=C2)Cl
InChI
InChI=1S/C8H6ClNO/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
InChIKey
HJCIGAUHTJBHBQ-UHFFFAOYSA-N
Compound name
5-chloro-2-methyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

374
Patents

167.0138 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.021076 128.2
[M+Na]+ 190.003018 141.3
[M-H]- 166.006524 133.1
[M+NH4]+ 185.047623 150.6
[M+K]+ 205.976958 138.3
[M+H-H2O]+ 150.011060 123.3
[M+HCOO]- 212.012001 148.6
[M+CH3COO]- 226.027651 144.1
[M+Na-2H]- 187.988466 137.4
[M]+ 167.01325142 134.0
[M]- 167.01434858 134.0
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