CID 49767792

1-[(z)-[1-(4-bromophenyl)-2-(5-chloro-4-methyl-2-pyrrol-1-ylsulfonyl-phenyl)sulfanyl-ethylidene]amino]-3-phenyl-urea

Structural Information

Molecular Formula
C26H22BrClN4O3S2
SMILES
CC1=CC(=C(C=C1Cl)SC/C(=N\NC(=O)NC2=CC=CC=C2)/C3=CC=C(C=C3)Br)S(=O)(=O)N4C=CC=C4
InChI
InChI=1S/C26H22BrClN4O3S2/c1-18-15-25(37(34,35)32-13-5-6-14-32)24(16-22(18)28)36-17-23(19-9-11-20(27)12-10-19)30-31-26(33)29-21-7-3-2-4-8-21/h2-16H,17H2,1H3,(H2,29,31,33)/b30-23+
InChIKey
LUVYFGFGQHYVFF-JJKYIXSRSA-N
Compound name
1-[(Z)-[1-(4-bromophenyl)-2-(5-chloro-4-methyl-2-pyrrol-1-ylsulfonylphenyl)sulfanylethylidene]amino]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.00055 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.00783 217.6
[M+Na]+ 638.98977 226.9
[M-H]- 614.99327 231.8
[M+NH4]+ 634.03437 225.7
[M+K]+ 654.96371 211.4
[M+H-H2O]+ 598.99781 215.1
[M+HCOO]- 660.99875 226.0
[M+CH3COO]- 675.01440 252.7
[M+Na-2H]- 636.97522 220.7
[M]+ 616.00000 241.1
[M]- 616.00110 241.1
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.