CID 89388616

1393343-60-6

Structural Information

Molecular Formula
C28H17N5S
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C5=NSN=C45)C=C(C#N)C#N
InChI
InChI=1S/C28H17N5S/c29-18-20(19-30)17-22-13-16-26(28-27(22)31-34-32-28)21-11-14-25(15-12-21)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-17H
InChIKey
FWTUEQONZCDFRW-UHFFFAOYSA-N
Compound name
2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

455.12045 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.12773 222.9
[M+Na]+ 478.10967 233.8
[M-H]- 454.11317 227.6
[M+NH4]+ 473.15427 227.5
[M+K]+ 494.08361 221.2
[M+H-H2O]+ 438.11771 203.2
[M+HCOO]- 500.11865 229.3
[M+CH3COO]- 514.13430 225.4
[M+Na-2H]- 476.09512 219.5
[M]+ 455.11990 215.1
[M]- 455.12100 215.1
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

patents stripe