CID 497466

2-[(4-nitrobenzyl)thio]-1,3-benzothiazole

Structural Information

Molecular Formula
C14H10N2O2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H10N2O2S2/c17-16(18)11-7-5-10(6-8-11)9-19-14-15-12-3-1-2-4-13(12)20-14/h1-8H,9H2
InChIKey
LLIQPZZJZQYJNR-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

302.01837 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.02565 162.5
[M+Na]+ 325.00759 171.9
[M-H]- 301.01109 169.4
[M+NH4]+ 320.05219 179.0
[M+K]+ 340.98153 161.6
[M+H-H2O]+ 285.01563 160.0
[M+HCOO]- 347.01657 178.1
[M+CH3COO]- 361.03222 194.2
[M+Na-2H]- 322.99304 167.6
[M]+ 302.01782 164.9
[M]- 302.01892 164.9
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.