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]+ 308.160476 171.7
[M+Na]+ 330.142418 177.4
[M-H]- 306.145924 176.5
[M+NH4]+ 325.187023 184.7
[M+K]+ 346.116358 172.5
[M+H-H2O]+ 290.150460 168.0
[M+HCOO]- 352.151401 192.0
[M+CH3COO]- 366.167051 208.0
[M+Na-2H]- 328.127866 177.3
[M]+ 307.15265142 173.6
[M]- 307.15374858 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.