CID 511641

650635-90-8

Structural Information

Molecular Formula
C19H20N2O2S
SMILES
CCCCC1=CC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)SC(=N3)C)C
InChI
InChI=1S/C19H20N2O2S/c1-4-5-6-13-7-9-14(10-8-13)21-15-11(2)17(22)16-19(18(15)23)24-12(3)20-16/h7-10,21H,4-6H2,1-3H3
InChIKey
JVKDASLCCRSXKQ-UHFFFAOYSA-N
Compound name
6-(4-butylanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.12454 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.13182 180.2
[M+Na]+ 363.11376 190.2
[M-H]- 339.11726 187.4
[M+NH4]+ 358.15836 196.5
[M+K]+ 379.08770 183.9
[M+H-H2O]+ 323.12180 172.9
[M+HCOO]- 385.12274 197.5
[M+CH3COO]- 399.13839 215.5
[M+Na-2H]- 361.09921 179.1
[M]+ 340.12399 185.4
[M]- 340.12509 185.4
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.