CID 3008311

2-[(4-nitrophenyl)methylsulfonyl]-1,3-benzothiazole

Structural Information

Molecular Formula
C14H10N2O4S2
SMILES
C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)CC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H10N2O4S2/c17-16(18)11-7-5-10(6-8-11)9-22(19,20)14-15-12-3-1-2-4-13(12)21-14/h1-8H,9H2
InChIKey
DIAJHOFMFLHJIN-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.0082 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.01548 172.9
[M+Na]+ 356.99742 182.1
[M-H]- 333.00092 180.0
[M+NH4]+ 352.04202 187.6
[M+K]+ 372.97136 172.2
[M+H-H2O]+ 317.00546 170.5
[M+HCOO]- 379.00640 187.5
[M+CH3COO]- 393.02205 196.7
[M+Na-2H]- 354.98287 179.9
[M]+ 334.00765 175.9
[M]- 334.00875 175.9
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

No patent data available for this compound.