CID 512443

9-ethoxy-1-(2-hydroxyethyl)-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C15H18N2O3S
SMILES
CCOC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CCO
InChI
InChI=1S/C15H18N2O3S/c1-2-20-10-3-4-12-11(9-10)13-14(21-12)15(19)16-5-6-17(13)7-8-18/h3-4,9,18H,2,5-8H2,1H3,(H,16,19)
InChIKey
AVKVXPCQKZSNCI-UHFFFAOYSA-N
Compound name
9-ethoxy-1-(2-hydroxyethyl)-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.10382 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11110 169.1
[M+Na]+ 329.09304 176.8
[M-H]- 305.09654 171.1
[M+NH4]+ 324.13764 184.0
[M+K]+ 345.06698 175.6
[M+H-H2O]+ 289.10108 163.1
[M+HCOO]- 351.10202 180.6
[M+CH3COO]- 365.11767 178.9
[M+Na-2H]- 327.07849 170.0
[M]+ 306.10327 169.7
[M]- 306.10437 169.7
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.