CID 3040329

Brn 1225752

Structural Information

Molecular Formula
C12H14N2O6
SMILES
CC1C(=O)N(C2=C(O1)C=CC(=C2)[N+](=O)[O-])CC(CO)O
InChI
InChI=1S/C12H14N2O6/c1-7-12(17)13(5-9(16)6-15)10-4-8(14(18)19)2-3-11(10)20-7/h2-4,7,9,15-16H,5-6H2,1H3
InChIKey
NRJHCIARUNVXAF-UHFFFAOYSA-N
Compound name
4-(2,3-dihydroxypropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

282.08517 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09245 158.7
[M+Na]+ 305.07439 164.9
[M-H]- 281.07789 160.0
[M+NH4]+ 300.11899 170.8
[M+K]+ 321.04833 159.4
[M+H-H2O]+ 265.08243 156.4
[M+HCOO]- 327.08337 175.0
[M+CH3COO]- 341.09902 190.7
[M+Na-2H]- 303.05984 164.7
[M]+ 282.08462 157.7
[M]- 282.08572 157.7
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