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]+ 183.04454 133.8
[M+Na]+ 205.02648 147.0
[M-H]- 181.02998 139.0
[M+NH4]+ 200.07108 155.5
[M+K]+ 221.00042 138.5
[M+H-H2O]+ 165.03452 131.7
[M+HCOO]- 227.03546 153.4
[M+CH3COO]- 241.05111 173.8
[M+Na-2H]- 203.01193 144.0
[M]+ 182.03671 139.0
[M]- 182.03781 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.