CID 16727904

5-[[8-(dimethylamino)-1-naphthyl]amino]-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C16H14N4OS
SMILES
CN(C)C1=CC=CC2=C1C(=CC=C2)NC3=C(C(=O)NS3)C#N
InChI
InChI=1S/C16H14N4OS/c1-20(2)13-8-4-6-10-5-3-7-12(14(10)13)18-16-11(9-17)15(21)19-22-16/h3-8,18H,1-2H3,(H,19,21)
InChIKey
DJHDHZXULQLRGJ-UHFFFAOYSA-N
Compound name
5-[[8-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.08884 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09612 180.5
[M+Na]+ 333.07806 192.7
[M-H]- 309.08156 186.4
[M+NH4]+ 328.12266 195.2
[M+K]+ 349.05200 185.5
[M+H-H2O]+ 293.08610 166.2
[M+HCOO]- 355.08704 196.9
[M+CH3COO]- 369.10269 190.4
[M+Na-2H]- 331.06351 182.1
[M]+ 310.08829 178.6
[M]- 310.08939 178.6
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.