CID 5814298

Nsc652930

Structural Information

Molecular Formula
C17H15N3O2S
SMILES
C1=CC=C(C=C1)/C(=N\NC2=NSC3=CC=CC=C32)/CCC(=O)O
InChI
InChI=1S/C17H15N3O2S/c21-16(22)11-10-14(12-6-2-1-3-7-12)18-19-17-13-8-4-5-9-15(13)23-20-17/h1-9H,10-11H2,(H,19,20)(H,21,22)/b18-14-
InChIKey
XNMFRWLTXTZHEY-JXAWBTAJSA-N
Compound name
(4Z)-4-(1,2-benzothiazol-3-ylhydrazinylidene)-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.0885 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09578 172.5
[M+Na]+ 348.07772 179.6
[M-H]- 324.08122 179.1
[M+NH4]+ 343.12232 187.7
[M+K]+ 364.05166 174.4
[M+H-H2O]+ 308.08576 164.3
[M+HCOO]- 370.08670 192.5
[M+CH3COO]- 384.10235 183.4
[M+Na-2H]- 346.06317 176.5
[M]+ 325.08795 175.8
[M]- 325.08905 175.8
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

No patent data available for this compound.