CID 3044533

57463-00-0

Structural Information

Molecular Formula
C12H14ClNO3
SMILES
CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCCO
InChI
InChI=1S/C12H14ClNO3/c1-8-12(16)14(5-2-6-15)10-7-9(13)3-4-11(10)17-8/h3-4,7-8,15H,2,5-6H2,1H3
InChIKey
JXUNKXKFQYWLKK-UHFFFAOYSA-N
Compound name
6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.06622 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07350 154.1
[M+Na]+ 278.05544 163.9
[M-H]- 254.05894 156.7
[M+NH4]+ 273.10004 170.4
[M+K]+ 294.02938 160.2
[M+H-H2O]+ 238.06348 148.3
[M+HCOO]- 300.06442 167.1
[M+CH3COO]- 314.08007 192.4
[M+Na-2H]- 276.04089 159.1
[M]+ 255.06567 157.5
[M]- 255.06677 157.5
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.