CID 114304

Benzoxazolium, 6-chloro-2,3-dimethyl-, iodide

Structural Information

Molecular Formula
C9H9ClNO
SMILES
CC1=[N+](C2=C(O1)C=C(C=C2)Cl)C
InChI
InChI=1S/C9H9ClNO/c1-6-11(2)8-4-3-7(10)5-9(8)12-6/h3-5H,1-2H3/q+1
InChIKey
NRRHFHQYOJZWNY-UHFFFAOYSA-N
Compound name
6-chloro-2,3-dimethyl-1,3-benzoxazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.03726 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.044536 133.8
[M+Na]+ 205.026478 147.0
[M-H]- 181.029984 139.0
[M+NH4]+ 200.071083 155.5
[M+K]+ 221.000418 138.5
[M+H-H2O]+ 165.034520 131.7
[M+HCOO]- 227.035461 153.4
[M+CH3COO]- 241.051111 173.8
[M+Na-2H]- 203.011926 144.0
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.