CID 15840729

207552-70-3

Structural Information

Molecular Formula
C9H8ClNO2
SMILES
CN1C2=C(C=C(C=C2)CCl)OC1=O
InChI
InChI=1S/C9H8ClNO2/c1-11-7-3-2-6(5-10)4-8(7)13-9(11)12/h2-4H,5H2,1H3
InChIKey
RPTVGPBAVWDIEM-UHFFFAOYSA-N
Compound name
6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

197.02435 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03163 135.3
[M+Na]+ 220.01357 149.0
[M-H]- 196.01707 140.4
[M+NH4]+ 215.05817 156.7
[M+K]+ 235.98751 145.7
[M+H-H2O]+ 180.02161 130.4
[M+HCOO]- 242.02255 155.6
[M+CH3COO]- 256.03820 181.6
[M+Na-2H]- 217.99902 143.2
[M]+ 197.02380 142.6
[M]- 197.02490 142.6
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

patents stripe