CID 44156976

Jnk inhibitor xi

Structural Information

Molecular Formula
C10H5N3O2S3
SMILES
C1=CC=C2C(=C1)N=C(S2)SC3=NC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C10H5N3O2S3/c14-13(15)8-5-11-9(17-8)18-10-12-6-3-1-2-4-7(6)16-10/h1-5H
InChIKey
UHBFMJAKLZGVDS-UHFFFAOYSA-N
Compound name
2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

294.95438 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.96166 158.0
[M+Na]+ 317.94360 169.8
[M-H]- 293.94710 164.2
[M+NH4]+ 312.98820 175.5
[M+K]+ 333.91754 159.7
[M+H-H2O]+ 277.95164 157.2
[M+HCOO]- 339.95258 169.0
[M+CH3COO]- 353.96823 191.0
[M+Na-2H]- 315.92905 161.7
[M]+ 294.95383 160.0
[M]- 294.95493 160.0
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