CID 353487

Nsc601914

Structural Information

Molecular Formula
C10H11ClN2O4
SMILES
CC1=CN2C3C(C(C(O3)CCl)O)OC2=NC1=O
InChI
InChI=1S/C10H11ClN2O4/c1-4-3-13-9-7(6(14)5(2-11)16-9)17-10(13)12-8(4)15/h3,5-7,9,14H,2H2,1H3
InChIKey
KNFWWEWYLXKFOP-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-5-hydroxy-11-methyl-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

258.04074 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.04802 153.6
[M+Na]+ 281.02996 165.9
[M-H]- 257.03346 157.3
[M+NH4]+ 276.07456 171.7
[M+K]+ 297.00390 163.6
[M+H-H2O]+ 241.03800 149.1
[M+HCOO]- 303.03894 166.1
[M+CH3COO]- 317.05459 166.7
[M+Na-2H]- 279.01541 156.5
[M]+ 258.04019 159.3
[M]- 258.04129 159.3
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.