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

literature stripe

Patent stripe

patents stripe