CID 135398683

80003-63-0

Structural Information

Molecular Formula
C9H11N5O2
SMILES
CC(=O)C1=NC2=C(NCC1)N=C(NC2=O)N
InChI
InChI=1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)
InChIKey
XEAAIJWYCBLWNK-UHFFFAOYSA-N
Compound name
6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

11
Patents

221.09128 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.09856 147.9
[M+Na]+ 244.08050 156.2
[M-H]- 220.08400 146.5
[M+NH4]+ 239.12510 159.6
[M+K]+ 260.05444 156.5
[M+H-H2O]+ 204.08854 138.5
[M+HCOO]- 266.08948 162.6
[M+CH3COO]- 280.10513 157.8
[M+Na-2H]- 242.06595 153.2
[M]+ 221.09073 141.3
[M]- 221.09183 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe