CID 474506

Schembl9281235

Structural Information

Molecular Formula
C20H23N3O4S
SMILES
CC1=CC(=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)NC(=O)C
InChI
InChI=1S/C20H23N3O4S/c1-11-8-17(21-13(3)24)15(12(2)19(11)27-5)10-28(25)20-22-16-7-6-14(26-4)9-18(16)23-20/h6-9H,10H2,1-5H3,(H,21,24)(H,22,23)
InChIKey
NNUHWCPCCVPKRT-UHFFFAOYSA-N
Compound name
N-[4-methoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

401.14093 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14821 194.6
[M+Na]+ 424.13015 204.1
[M-H]- 400.13365 199.8
[M+NH4]+ 419.17475 206.0
[M+K]+ 440.10409 198.9
[M+H-H2O]+ 384.13819 186.6
[M+HCOO]- 446.13913 209.7
[M+CH3COO]- 460.15478 223.9
[M+Na-2H]- 422.11560 192.8
[M]+ 401.14038 203.0
[M]- 401.14148 203.0
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

patents stripe