CID 484006

1-(1,3-diphenylthieno[2,3-c]pyrazol-5-yl)-3-[4-(1-piperidylsulfonyl)phenyl]urea

Structural Information

Molecular Formula
C29H27N5O3S2
SMILES
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3=CC4=C(S3)N(N=C4C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C29H27N5O3S2/c35-29(30-22-14-16-24(17-15-22)39(36,37)33-18-8-3-9-19-33)31-26-20-25-27(21-10-4-1-5-11-21)32-34(28(25)38-26)23-12-6-2-7-13-23/h1-2,4-7,10-17,20H,3,8-9,18-19H2,(H2,30,31,35)
InChIKey
QCSSMOZOLSBTBL-UHFFFAOYSA-N
Compound name
1-(1,3-diphenylthieno[2,3-c]pyrazol-5-yl)-3-(4-piperidin-1-ylsulfonylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.1555 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.16278 224.1
[M+Na]+ 580.14472 230.5
[M-H]- 556.14822 236.8
[M+NH4]+ 575.18932 228.8
[M+K]+ 596.11866 222.9
[M+H-H2O]+ 540.15276 215.7
[M+HCOO]- 602.15370 233.5
[M+CH3COO]- 616.16935 230.4
[M+Na-2H]- 578.13017 225.0
[M]+ 557.15495 225.1
[M]- 557.15605 225.1
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.