CID 9571403

Nsc652931

Structural Information

Molecular Formula
C17H14ClN3O2S
SMILES
C1=CC=C2C(=C1)C(=NS2)N/N=C(/CCC(=O)O)\C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H14ClN3O2S/c18-12-7-5-11(6-8-12)14(9-10-16(22)23)19-20-17-13-3-1-2-4-15(13)24-21-17/h1-8H,9-10H2,(H,20,21)(H,22,23)/b19-14-
InChIKey
KMUUIGMQADWYKE-RGEXLXHISA-N
Compound name
(4Z)-4-(1,2-benzothiazol-3-ylhydrazinylidene)-4-(4-chlorophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.04953 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05681 179.8
[M+Na]+ 382.03875 188.4
[M-H]- 358.04225 186.7
[M+NH4]+ 377.08335 194.8
[M+K]+ 398.01269 181.8
[M+H-H2O]+ 342.04679 172.6
[M+HCOO]- 404.04773 195.2
[M+CH3COO]- 418.06338 190.6
[M+Na-2H]- 380.02420 182.6
[M]+ 359.04898 185.8
[M]- 359.05008 185.8
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.