CID 493470

Sri-7614

Structural Information

Molecular Formula
C16H18N6O2
SMILES
CCOC(=O)NC1=NC(=C2C(=N1)NCCC(=N2)C3=CC=CC=C3)N
InChI
InChI=1S/C16H18N6O2/c1-2-24-16(23)22-15-20-13(17)12-14(21-15)18-9-8-11(19-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H4,17,18,20,21,22,23)
InChIKey
ONSYYFUHCCRCLP-UHFFFAOYSA-N
Compound name
ethyl N-(4-amino-6-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

326.1491 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15638 178.2
[M+Na]+ 349.13832 184.5
[M-H]- 325.14182 180.6
[M+NH4]+ 344.18292 186.0
[M+K]+ 365.11226 184.2
[M+H-H2O]+ 309.14636 166.4
[M+HCOO]- 371.14730 194.3
[M+CH3COO]- 385.16295 186.2
[M+Na-2H]- 347.12377 183.7
[M]+ 326.14855 173.2
[M]- 326.14965 173.2
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