CID 6479423

6-[(z)-1-(4-ethoxyphenyl)but-1-en-3-ynyl]-1-isopropylsulfonyl-benzimidazol-2-amine

Structural Information

Molecular Formula
C22H23N3O3S
SMILES
CCOC1=CC=C(C=C1)/C(=C/C#C)/C2=CC3=C(C=C2)N=C(N3S(=O)(=O)C(C)C)N
InChI
InChI=1S/C22H23N3O3S/c1-5-7-19(16-8-11-18(12-9-16)28-6-2)17-10-13-20-21(14-17)25(22(23)24-20)29(26,27)15(3)4/h1,7-15H,6H2,2-4H3,(H2,23,24)/b19-7-
InChIKey
QSFCAASBTCEWGJ-GXHLCREISA-N
Compound name
6-[(Z)-1-(4-ethoxyphenyl)but-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.14603 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.15331 210.9
[M+Na]+ 432.13525 221.4
[M-H]- 408.13875 213.3
[M+NH4]+ 427.17985 220.0
[M+K]+ 448.10919 213.6
[M+H-H2O]+ 392.14329 196.3
[M+HCOO]- 454.14423 218.9
[M+CH3COO]- 468.15988 228.3
[M+Na-2H]- 430.12070 207.3
[M]+ 409.14548 209.8
[M]- 409.14658 209.8
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.