CID 3004819

Nsc659835

Structural Information

Molecular Formula
C17H9N3S3
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C/N3C4=CC=CC=C4SC3=S)/C#N
InChI
InChI=1S/C17H9N3S3/c18-9-11(16-19-12-5-1-3-7-14(12)22-16)10-20-13-6-2-4-8-15(13)23-17(20)21/h1-8,10H/b11-10+
InChIKey
DPOZXGWQIRZHRP-ZHACJKMWSA-N
Compound name
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-sulfanylidene-1,3-benzothiazol-3-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.99585 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.00313 196.1
[M+Na]+ 373.98507 213.7
[M-H]- 349.98857 202.4
[M+NH4]+ 369.02967 212.4
[M+K]+ 389.95901 203.4
[M+H-H2O]+ 333.99311 185.3
[M+HCOO]- 395.99405 201.9
[M+CH3COO]- 410.00970 205.8
[M+Na-2H]- 371.97052 195.1
[M]+ 350.99530 197.0
[M]- 350.99640 197.0
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.