CID 380999

Nsc666976

Structural Information

Molecular Formula
C16H19N5O3
SMILES
CC1=C2C(=NC(=N1)N(CCO)CCO)NC3=CC=CC=C3NC2=O
InChI
InChI=1S/C16H19N5O3/c1-10-13-14(20-16(17-10)21(6-8-22)7-9-23)18-11-4-2-3-5-12(11)19-15(13)24/h2-5,22-23H,6-9H2,1H3,(H,19,24)(H,17,18,20)
InChIKey
NLVYGJXKZILQBI-UHFFFAOYSA-N
Compound name
2-[bis(2-hydroxyethyl)amino]-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

329.1488 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15608 178.1
[M+Na]+ 352.13802 184.9
[M-H]- 328.14152 176.4
[M+NH4]+ 347.18262 186.3
[M+K]+ 368.11196 184.0
[M+H-H2O]+ 312.14606 168.1
[M+HCOO]- 374.14700 189.5
[M+CH3COO]- 388.16265 185.4
[M+Na-2H]- 350.12347 183.1
[M]+ 329.14825 174.4
[M]- 329.14935 174.4
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.