CID 49775917

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

Structural Information

Molecular Formula
C27H24N4O4S3
SMILES
CN1C/C(=C\C2=CC=CS2)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=C(C=CC(=C6)[N+](=O)[O-])NC5=O)C7=CC=CS7
InChI
InChI=1S/C27H24N4O4S3/c1-29-12-16(10-18-4-2-8-37-18)24(32)26(14-29)23(22-5-3-9-38-22)21-13-36-15-30(21)27(26)19-11-17(31(34)35)6-7-20(19)28-25(27)33/h2-11,21,23H,12-15H2,1H3,(H,28,33)/b16-10+/t21-,23+,26-,27-/m0/s1
InChIKey
ZYOSXZCTHAKTAQ-MGVHZRKTSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.09595 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.10323 229.0
[M+Na]+ 587.08517 237.6
[M-H]- 563.08867 240.7
[M+NH4]+ 582.12977 244.4
[M+K]+ 603.05911 229.2
[M+H-H2O]+ 547.09321 233.4
[M+HCOO]- 609.09415 232.2
[M+CH3COO]- 623.10980 235.7
[M+Na-2H]- 585.07062 226.2
[M]+ 564.09540 229.1
[M]- 564.09650 229.1
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.