CID 42317

57462-67-6

Structural Information

Molecular Formula
C15H21N3O4
SMILES
CCN(CC)CCN1C2=C(C=CC(=C2)[N+](=O)[O-])OC(C1=O)C
InChI
InChI=1S/C15H21N3O4/c1-4-16(5-2)8-9-17-13-10-12(18(20)21)6-7-14(13)22-11(3)15(17)19/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKey
ZQADAGBFEYQKIW-UHFFFAOYSA-N
Compound name
4-[2-(diethylamino)ethyl]-2-methyl-6-nitro-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.1532 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.16048 171.7
[M+Na]+ 330.14242 177.4
[M-H]- 306.14592 176.5
[M+NH4]+ 325.18702 184.7
[M+K]+ 346.11636 172.5
[M+H-H2O]+ 290.15046 168.0
[M+HCOO]- 352.15140 192.0
[M+CH3COO]- 366.16705 208.0
[M+Na-2H]- 328.12787 177.3
[M]+ 307.15265 173.6
[M]- 307.15375 173.6
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.