CID 3087596

1,2,6-thiadiazepino(6,7-a)benzimidazole, 2,3,4,5-tetrahydro-2-(2-(3,4-dimethoxyphenyl)ethyl)-,1,1-dioxide

Structural Information

Molecular Formula
C20H23N3O4S
SMILES
COC1=C(C=C(C=C1)CCN2CCCN3C4=CC=CC=C4N=C3S2(=O)=O)OC
InChI
InChI=1S/C20H23N3O4S/c1-26-18-9-8-15(14-19(18)27-2)10-13-22-11-5-12-23-17-7-4-3-6-16(17)21-20(23)28(22,24)25/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKey
OQSKAJOHRZTSEQ-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dihydro-3H-[1,2,6]thiadiazepino[6,7-a]benzimidazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.14093 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14821 195.5
[M+Na]+ 424.13015 205.3
[M-H]- 400.13365 202.0
[M+NH4]+ 419.17475 208.3
[M+K]+ 440.10409 203.9
[M+H-H2O]+ 384.13819 186.4
[M+HCOO]- 446.13913 208.6
[M+CH3COO]- 460.15478 205.0
[M+Na-2H]- 422.11560 197.2
[M]+ 401.14038 200.3
[M]- 401.14148 200.3
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.