CID 389274

Nsc685027

Structural Information

Molecular Formula
C24H25NO3S2
SMILES
CC(C)OC1=C(C(=O)C1=O)N(CC2=CC=CC=C2)C3=CC=CC=C3C4SCCCS4
InChI
InChI=1S/C24H25NO3S2/c1-16(2)28-23-20(21(26)22(23)27)25(15-17-9-4-3-5-10-17)19-12-7-6-11-18(19)24-29-13-8-14-30-24/h3-7,9-12,16,24H,8,13-15H2,1-2H3
InChIKey
WSONNFAMKXLWLZ-UHFFFAOYSA-N
Compound name
3-[N-benzyl-2-(1,3-dithian-2-yl)anilino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.1276 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.13488 196.0
[M+Na]+ 462.11682 197.8
[M-H]- 438.12032 206.8
[M+NH4]+ 457.16142 198.7
[M+K]+ 478.09076 195.8
[M+H-H2O]+ 422.12486 178.9
[M+HCOO]- 484.12580 205.4
[M+CH3COO]- 498.14145 233.7
[M+Na-2H]- 460.10227 192.7
[M]+ 439.12705 206.4
[M]- 439.12815 206.4
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.