CID 77908

2-(2,4-dinitrophenylthio)benzothiazole

Structural Information

Molecular Formula
C13H7N3O4S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H7N3O4S2/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
InChIKey
RCPUUVXIUIWMEE-UHFFFAOYSA-N
Compound name
2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1572
Patents

332.9878 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.99508 170.7
[M+Na]+ 355.97702 177.4
[M-H]- 331.98052 177.3
[M+NH4]+ 351.02162 183.8
[M+K]+ 371.95096 163.7
[M+H-H2O]+ 315.98506 171.6
[M+HCOO]- 377.98600 186.2
[M+CH3COO]- 392.00165 194.8
[M+Na-2H]- 353.96247 177.8
[M]+ 332.98725 169.9
[M]- 332.98835 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe