CID 135776

3,6,7,8-thid

Structural Information

Molecular Formula
C9H14N4O3
SMILES
C1C(C2=C(NC=N1)N(C=N2)COCCO)O
InChI
InChI=1S/C9H14N4O3/c14-1-2-16-6-13-5-12-8-7(15)3-10-4-11-9(8)13/h4-5,7,14-15H,1-3,6H2,(H,10,11)
InChIKey
MRYMQZBPHUXBOH-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxymethyl)-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

226.1066 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.11388 147.5
[M+Na]+ 249.09582 154.3
[M-H]- 225.09932 144.6
[M+NH4]+ 244.14042 160.2
[M+K]+ 265.06976 154.8
[M+H-H2O]+ 209.10386 137.8
[M+HCOO]- 271.10480 161.7
[M+CH3COO]- 285.12045 183.2
[M+Na-2H]- 247.08127 151.9
[M]+ 226.10605 144.0
[M]- 226.10715 144.0
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

No patent data available for this compound.