CID 257719

65537-00-0

Structural Information

Molecular Formula
C14H11N3O2S2
SMILES
C1=CC=C2C(=C1)N(C(=S)S2)CNC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O2S2/c18-17(19)11-5-3-4-10(8-11)15-9-16-12-6-1-2-7-13(12)21-14(16)20/h1-8,15H,9H2
InChIKey
QXJUHNJHOMXNDT-UHFFFAOYSA-N
Compound name
3-[(3-nitroanilino)methyl]-1,3-benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.02927 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.03655 161.0
[M+Na]+ 340.01849 175.3
[M+NH4]+ 335.06309 170.2
[M+K]+ 355.99243 168.1
[M-H]- 316.02199 167.4
[M+Na-2H]- 338.00394 169.2
[M]+ 317.02872 165.7
[M]- 317.02982 165.7
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.