CID 326396

1-oxido-1-phenyl-3h-1,2-benzisothiazol-3-ylidenecyanamide

Structural Information

Molecular Formula
C14H9N3OS
SMILES
C1=CC=C(C=C1)S2(=NC(=NC#N)C3=CC=CC=C32)=O
InChI
InChI=1S/C14H9N3OS/c15-10-16-14-12-8-4-5-9-13(12)19(18,17-14)11-6-2-1-3-7-11/h1-9H
InChIKey
FLYMZSKTSGKHJB-UHFFFAOYSA-N
Compound name
(1-oxo-1-phenyl-1,2-benzothiazol-3-ylidene)cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.04663 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.05391 167.9
[M+Na]+ 290.03585 182.1
[M-H]- 266.03935 175.1
[M+NH4]+ 285.08045 186.8
[M+K]+ 306.00979 174.2
[M+H-H2O]+ 250.04389 154.0
[M+HCOO]- 312.04483 185.7
[M+CH3COO]- 326.06048 179.7
[M+Na-2H]- 288.02130 172.8
[M]+ 267.04608 166.1
[M]- 267.04718 166.1
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.