CID 361007

Nsc623740

Structural Information

Molecular Formula
C20H14N4O3S
SMILES
COC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C(C#N)C3=CC=C(C=C3)CC#N
InChI
InChI=1S/C20H14N4O3S/c1-27-14-6-7-16-17(10-14)28-20(23-16)24-19(26)18(25)15(11-22)13-4-2-12(3-5-13)8-9-21/h2-7,10,15H,8H2,1H3,(H,23,24,26)
InChIKey
SSNCMUGEXPABSD-UHFFFAOYSA-N
Compound name
3-cyano-3-[4-(cyanomethyl)phenyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.07867 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.08595 207.4
[M+Na]+ 413.06789 217.3
[M-H]- 389.07139 211.2
[M+NH4]+ 408.11249 215.3
[M+K]+ 429.04183 210.5
[M+H-H2O]+ 373.07593 190.1
[M+HCOO]- 435.07687 214.4
[M+CH3COO]- 449.09252 239.2
[M+Na-2H]- 411.05334 203.8
[M]+ 390.07812 202.3
[M]- 390.07922 202.3
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.