CID 135465509

Schembl6449642

Structural Information

Molecular Formula
C19H17N3OS
SMILES
CC1=CC(=C(C=C1C)O)C2=NN(C(=C2)C)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C19H17N3OS/c1-11-8-14(17(23)9-12(11)2)16-10-13(3)22(21-16)19-20-15-6-4-5-7-18(15)24-19/h4-10,23H,1-3H3
InChIKey
FFFUAVPBMMJHSV-UHFFFAOYSA-N
Compound name
2-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

335.10922 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11650 179.1
[M+Na]+ 358.09844 193.0
[M-H]- 334.10194 187.5
[M+NH4]+ 353.14304 194.7
[M+K]+ 374.07238 185.8
[M+H-H2O]+ 318.10648 171.7
[M+HCOO]- 380.10742 196.2
[M+CH3COO]- 394.12307 191.5
[M+Na-2H]- 356.08389 177.4
[M]+ 335.10867 185.6
[M]- 335.10977 185.6
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

patents stripe