CID 364470

Nsc630737

Structural Information

Molecular Formula
C17H12Cl2N4O2S
SMILES
CN1C2(C(=O)N(C(=O)N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)SC=N1
InChI
InChI=1S/C17H12Cl2N4O2S/c1-21-17(26-10-20-21)15(24)22(13-6-2-11(18)3-7-13)16(25)23(17)14-8-4-12(19)5-9-14/h2-10H,1H3
InChIKey
DFXCSSNQSQSCJG-UHFFFAOYSA-N
Compound name
6,8-bis(4-chlorophenyl)-4-methyl-1-thia-3,4,6,8-tetrazaspiro[4.4]non-2-ene-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.0058 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.01308 190.9
[M+Na]+ 428.99502 204.2
[M-H]- 404.99852 198.8
[M+NH4]+ 424.03962 204.5
[M+K]+ 444.96896 196.9
[M+H-H2O]+ 389.00306 182.3
[M+HCOO]- 451.00400 195.3
[M+CH3COO]- 465.01965 201.1
[M+Na-2H]- 426.98047 186.6
[M]+ 406.00525 195.6
[M]- 406.00635 195.6
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.