CID 128449

103949-62-8

Structural Information

Molecular Formula
C18H19ClN4O3S
SMILES
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC=CC(=C3Cl)N4CCOCC4
InChI
InChI=1S/C18H19ClN4O3S/c1-25-12-2-3-13-14(10-12)22-18(21-13)27(24)11-15-17(19)16(4-5-20-15)23-6-8-26-9-7-23/h2-5,10H,6-9,11H2,1H3,(H,21,22)
InChIKey
OGHHMBMLUJWHGH-UHFFFAOYSA-N
Compound name
4-[3-chloro-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]pyridin-4-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

54
Patents

406.08664 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09392 190.4
[M+Na]+ 429.07586 205.7
[M+NH4]+ 424.12046 197.1
[M+K]+ 445.04980 198.5
[M-H]- 405.07936 195.2
[M+Na-2H]- 427.06131 196.6
[M]+ 406.08609 194.7
[M]- 406.08719 194.7
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