CID 382101

Nsc669465

Structural Information

Molecular Formula
C16H20N6O2
SMILES
CC1=C2C(=NC(=N1)NCCNCCO)NC3=CC=CC=C3NC2=O
InChI
InChI=1S/C16H20N6O2/c1-10-13-14(22-16(19-10)18-7-6-17-8-9-23)20-11-4-2-3-5-12(11)21-15(13)24/h2-5,17,23H,6-9H2,1H3,(H,21,24)(H2,18,19,20,22)
InChIKey
UAYKBKDCZBWCIE-UHFFFAOYSA-N
Compound name
2-[2-(2-hydroxyethylamino)ethylamino]-4-methyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.16476 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17204 179.2
[M+Na]+ 351.15398 185.8
[M-H]- 327.15748 177.5
[M+NH4]+ 346.19858 187.3
[M+K]+ 367.12792 183.8
[M+H-H2O]+ 311.16202 168.7
[M+HCOO]- 373.16296 192.4
[M+CH3COO]- 387.17861 186.3
[M+Na-2H]- 349.13943 185.8
[M]+ 328.16421 174.2
[M]- 328.16531 174.2
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

No patent data available for this compound.