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]+ 402.148206 195.5
[M+Na]+ 424.130148 205.3
[M-H]- 400.133654 202.0
[M+NH4]+ 419.174753 208.3
[M+K]+ 440.104088 203.9
[M+H-H2O]+ 384.138190 186.4
[M+HCOO]- 446.139131 208.6
[M+CH3COO]- 460.154781 205.0
[M+Na-2H]- 422.115596 197.2
[M]+ 401.14038142 200.3
[M]- 401.14147858 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.