CID 5099799

Schembl1729534

Structural Information

Molecular Formula
C22H14N2O4S2
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=C(C2=O)SC4=C(S3)C(=O)N(C4=O)CC5=CC=CC=C5
InChI
InChI=1S/C22H14N2O4S2/c25-19-15-16(20(26)23(19)11-13-7-3-1-4-8-13)30-18-17(29-15)21(27)24(22(18)28)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey
PYDRUJMNUPYFNM-UHFFFAOYSA-N
Compound name
5,11-dibenzyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

434.0395 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.04678 202.9
[M+Na]+ 457.02872 219.1
[M-H]- 433.03222 214.9
[M+NH4]+ 452.07332 217.3
[M+K]+ 473.00266 211.1
[M+H-H2O]+ 417.03676 196.9
[M+HCOO]- 479.03770 218.8
[M+CH3COO]- 493.05335 215.0
[M+Na-2H]- 455.01417 202.6
[M]+ 434.03895 214.6
[M]- 434.04005 214.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe