CID 2724241

63212-53-3

Structural Information

Molecular Formula
C9H9ClNO
SMILES
CC[N+]1=C(OC2=CC=CC=C21)Cl
InChI
InChI=1S/C9H9ClNO/c1-2-11-7-5-3-4-6-8(7)12-9(11)10/h3-6H,2H2,1H3/q+1
InChIKey
UNLQFZFBCXXCNF-UHFFFAOYSA-N
Compound name
2-chloro-3-ethyl-1,3-benzoxazol-3-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

159
Patents

182.03726 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.044536 134.2
[M+Na]+ 205.026478 146.5
[M-H]- 181.029984 139.0
[M+NH4]+ 200.071083 155.6
[M+K]+ 221.000418 138.1
[M+H-H2O]+ 165.034520 131.9
[M+HCOO]- 227.035461 153.8
[M+CH3COO]- 241.051111 172.8
[M+Na-2H]- 203.011926 145.0
[M]+ 182.03671142 139.0
[M]- 182.03780858 139.0
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