CID 377062

Nsc658277

Structural Information

Molecular Formula
C21H18N2O2S
SMILES
CCC1=C(C(=CC=C1)CC)NC2=NC3=C(S2)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H18N2O2S/c1-3-12-8-7-9-13(4-2)16(12)22-21-23-17-18(24)14-10-5-6-11-15(14)19(25)20(17)26-21/h5-11H,3-4H2,1-2H3,(H,22,23)
InChIKey
WBKHHYIIZTWNNQ-UHFFFAOYSA-N
Compound name
2-(2,6-diethylanilino)benzo[f][1,3]benzothiazole-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1089 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.11618 185.0
[M+Na]+ 385.09812 195.4
[M-H]- 361.10162 192.9
[M+NH4]+ 380.14272 201.0
[M+K]+ 401.07206 188.3
[M+H-H2O]+ 345.10616 177.3
[M+HCOO]- 407.10710 201.3
[M+CH3COO]- 421.12275 196.1
[M+Na-2H]- 383.08357 186.0
[M]+ 362.10835 189.6
[M]- 362.10945 189.6
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.