CID 3642069

124911-52-0

Structural Information

Molecular Formula
C9H8ClNO
SMILES
CC1=CC2=C(C=C1Cl)N=C(O2)C
InChI
InChI=1S/C9H8ClNO/c1-5-3-9-8(4-7(5)10)11-6(2)12-9/h3-4H,1-2H3
InChIKey
MZVRZUMWXILVOE-UHFFFAOYSA-N
Compound name
5-chloro-2,6-dimethyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

181.02943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03671 132.9
[M+Na]+ 204.01865 146.5
[M-H]- 180.02215 138.0
[M+NH4]+ 199.06325 155.1
[M+K]+ 219.99259 143.3
[M+H-H2O]+ 164.02669 128.1
[M+HCOO]- 226.02763 152.9
[M+CH3COO]- 240.04328 148.7
[M+Na-2H]- 202.00410 140.8
[M]+ 181.02888 139.4
[M]- 181.02998 139.4
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