CID 3042947

2(3h)-benzoxazolone, 6-(1-oxopropyl)-

Structural Information

Molecular Formula
C10H9NO3
SMILES
CCC(=O)C1=CC2=C(C=C1)NC(=O)O2
InChI
InChI=1S/C10H9NO3/c1-2-8(12)6-3-4-7-9(5-6)14-10(13)11-7/h3-5H,2H2,1H3,(H,11,13)
InChIKey
BRESOSPCSIHWHK-UHFFFAOYSA-N
Compound name
6-propanoyl-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

191.05824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.065516 135.9
[M+Na]+ 214.047458 147.0
[M-H]- 190.050964 139.6
[M+NH4]+ 209.092063 155.5
[M+K]+ 230.021398 144.8
[M+H-H2O]+ 174.055500 130.3
[M+HCOO]- 236.056441 158.6
[M+CH3COO]- 250.072091 179.2
[M+Na-2H]- 212.032906 143.0
[M]+ 191.05769142 139.5
[M]- 191.05878858 139.5
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