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]+ 335.015476 172.9
[M+Na]+ 356.997418 182.1
[M-H]- 333.000924 180.0
[M+NH4]+ 352.042023 187.6
[M+K]+ 372.971358 172.2
[M+H-H2O]+ 317.005460 170.5
[M+HCOO]- 379.006401 187.5
[M+CH3COO]- 393.022051 196.7
[M+Na-2H]- 354.982866 179.9
[M]+ 334.00765142 175.9
[M]- 334.00874858 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.