CID 49775905

(e)-chloro-methyl-(2-thienyl)-(2-thienylmethylene)dispiro[[?]]dione

Structural Information

Molecular Formula
C27H24ClN3O2S3
SMILES
CN1C/C(=C\C2=CC=CS2)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=C(C=CC(=C6)Cl)NC5=O)C7=CC=CS7
InChI
InChI=1S/C27H24ClN3O2S3/c1-30-12-16(10-18-4-2-8-35-18)24(32)26(14-30)23(22-5-3-9-36-22)21-13-34-15-31(21)27(26)19-11-17(28)6-7-20(19)29-25(27)33/h2-11,21,23H,12-15H2,1H3,(H,29,33)/b16-10+/t21-,23+,26-,27-/m0/s1
InChIKey
UCPPLEVIYSWIIT-MGVHZRKTSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.0719 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.07918 229.6
[M+Na]+ 576.06112 243.8
[M-H]- 552.06462 242.3
[M+NH4]+ 571.10572 248.6
[M+K]+ 592.03506 237.7
[M+H-H2O]+ 536.06916 230.9
[M+HCOO]- 598.07010 229.0
[M+CH3COO]- 612.08575 238.2
[M+Na-2H]- 574.04657 220.6
[M]+ 553.07135 235.0
[M]- 553.07245 235.0
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.