CID 364758

Nsc631517

Structural Information

Molecular Formula
C19H12N4O2S2
SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C(C#N)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C19H12N4O2S2/c1-10-6-7-13-15(8-10)27-19(22-13)23-17(25)16(24)11(9-20)18-21-12-4-2-3-5-14(12)26-18/h2-8,11H,1H3,(H,22,23,25)
InChIKey
UVGQCQNVEBLCAY-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-3-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.04016 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.04744 205.5
[M+Na]+ 415.02938 218.8
[M-H]- 391.03288 211.2
[M+NH4]+ 410.07398 218.8
[M+K]+ 431.00332 210.9
[M+H-H2O]+ 375.03742 192.6
[M+HCOO]- 437.03836 214.5
[M+CH3COO]- 451.05401 213.8
[M+Na-2H]- 413.01483 204.2
[M]+ 392.03961 207.3
[M]- 392.04071 207.3
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.