CID 49775894

(e)-benzylidene-chloro-methyl-phenyl-dispiro[[?]]dione

Structural Information

Molecular Formula
C31H28ClN3O2S
SMILES
CN1C/C(=C\C2=CC=CC=C2)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=C(C=CC(=C6)Cl)NC5=O)C7=CC=CC=C7
InChI
InChI=1S/C31H28ClN3O2S/c1-34-16-22(14-20-8-4-2-5-9-20)28(36)30(18-34)27(21-10-6-3-7-11-21)26-17-38-19-35(26)31(30)24-15-23(32)12-13-25(24)33-29(31)37/h2-15,26-27H,16-19H2,1H3,(H,33,37)/b22-14+/t26-,27-,30-,31-/m0/s1
InChIKey
HMKNTXYOQYHADI-VOAMJQEXSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.15906 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.16634 234.0
[M+Na]+ 564.14828 243.6
[M-H]- 540.15178 244.7
[M+NH4]+ 559.19288 247.7
[M+K]+ 580.12222 233.6
[M+H-H2O]+ 524.15632 224.6
[M+HCOO]- 586.15726 235.4
[M+CH3COO]- 600.17291 240.1
[M+Na-2H]- 562.13373 224.8
[M]+ 541.15851 232.5
[M]- 541.15961 232.5
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.