CID 447360

4-{[(e)-2-(5-chlorothien-2-yl)vinyl]sulfonyl}-1-(1h-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

Structural Information

Molecular Formula
C18H17ClN4O3S2
SMILES
C1CN(C(=O)CN1S(=O)(=O)/C=C/C2=CC=C(S2)Cl)CC3=CC4=C(N3)C=CN=C4
InChI
InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+
InChIKey
PLWVUIRWJVKSSD-XBXARRHUSA-N
Compound name
4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

24
Patents

436.04306 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.05034 201.4
[M+Na]+ 459.03228 212.6
[M-H]- 435.03578 206.8
[M+NH4]+ 454.07688 211.8
[M+K]+ 475.00622 204.3
[M+H-H2O]+ 419.04032 195.3
[M+HCOO]- 481.04126 203.5
[M+CH3COO]- 495.05691 209.7
[M+Na-2H]- 457.01773 198.4
[M]+ 436.04251 205.4
[M]- 436.04361 205.4
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