CID 5915691

Nsc671416

Structural Information

Molecular Formula
C25H21N5O2S3
SMILES
CN\1C2=CC=CC=C2S/C1=N/N=C3SC(=NC4=CC=C(C=C4)OC)C(=NC5=CC=C(C=C5)OC)S3
InChI
InChI=1S/C25H21N5O2S3/c1-30-20-6-4-5-7-21(20)33-24(30)28-29-25-34-22(26-16-8-12-18(31-2)13-9-16)23(35-25)27-17-10-14-19(32-3)15-11-17/h4-15H,1-3H3/b26-22?,27-23?,28-24+,29-25?
InChIKey
CTIGUEAQJCHFJE-HZKKICKSSA-N
Compound name
4-N,5-N-bis(4-methoxyphenyl)-2-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1,3-dithiolane-2,4,5-triimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.08575 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.09303 223.2
[M+Na]+ 542.07497 233.9
[M-H]- 518.07847 239.6
[M+NH4]+ 537.11957 235.3
[M+K]+ 558.04891 225.5
[M+H-H2O]+ 502.08301 215.0
[M+HCOO]- 564.08395 240.0
[M+CH3COO]- 578.09960 232.7
[M+Na-2H]- 540.06042 224.9
[M]+ 519.08520 230.4
[M]- 519.08630 230.4
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.