CID 5277688

Schembl13327891

Structural Information

Molecular Formula
C15H17N6O4
SMILES
CCOC(=O)NC1=NC(=C2C(=C1)NNC(O[N+]2=O)C3=CC=CC=C3)N
InChI
InChI=1S/C15H16N6O4/c1-2-24-15(22)18-11-8-10-12(13(16)17-11)21(23)25-14(20-19-10)9-6-4-3-5-7-9/h3-8,14,20H,2H2,1H3,(H3-,16,17,18,19,22,23)/p+1
InChIKey
FBTUGRCQCVHCTI-UHFFFAOYSA-O
Compound name
ethyl N-(6-amino-5-oxo-3-phenyl-2,3-dihydro-1H-pyrido[3,4-c][1,2,5,6]oxatriazepin-5-ium-8-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

345.13113 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13841 183.0
[M+Na]+ 368.12035 188.5
[M-H]- 344.12385 185.1
[M+NH4]+ 363.16495 187.6
[M+K]+ 384.09429 184.6
[M+H-H2O]+ 328.12839 173.4
[M+HCOO]- 390.12933 195.7
[M+CH3COO]- 404.14498 204.5
[M+Na-2H]- 366.10580 189.8
[M]+ 345.13058 176.2
[M]- 345.13168 176.2
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