CID 353486

Nsc601913

Structural Information

Molecular Formula
C9H8ClFN2O4
SMILES
C1=C(C(=O)N=C2N1C3C(O2)C(C(O3)CCl)O)F
InChI
InChI=1S/C9H8ClFN2O4/c10-1-4-5(14)6-8(16-4)13-2-3(11)7(15)12-9(13)17-6/h2,4-6,8,14H,1H2
InChIKey
QBZBYQZLEPKPMT-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-11-fluoro-5-hydroxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.01566 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.02294 150.8
[M+Na]+ 285.00488 163.7
[M-H]- 261.00838 153.3
[M+NH4]+ 280.04948 168.8
[M+K]+ 300.97882 161.2
[M+H-H2O]+ 245.01292 145.6
[M+HCOO]- 307.01386 162.7
[M+CH3COO]- 321.02951 163.9
[M+Na-2H]- 282.99033 153.8
[M]+ 262.01511 155.3
[M]- 262.01621 155.3
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

No patent data available for this compound.