CID 3040334

Brn 1222762

Structural Information

Molecular Formula
C15H20ClNO4
SMILES
CCCCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(CO)O
InChI
InChI=1S/C15H20ClNO4/c1-2-3-4-14-15(20)17(8-11(19)9-18)12-7-10(16)5-6-13(12)21-14/h5-7,11,14,18-19H,2-4,8-9H2,1H3
InChIKey
WHVDYOWPSUSQHH-UHFFFAOYSA-N
Compound name
2-butyl-6-chloro-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

313.1081 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11538 170.8
[M+Na]+ 336.09732 178.3
[M-H]- 312.10082 171.5
[M+NH4]+ 331.14192 183.8
[M+K]+ 352.07126 174.2
[M+H-H2O]+ 296.10536 164.6
[M+HCOO]- 358.10630 180.4
[M+CH3COO]- 372.12195 202.2
[M+Na-2H]- 334.08277 172.6
[M]+ 313.10755 174.3
[M]- 313.10865 174.3
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