CID 9567553

Compound 44 081 r.p.

Structural Information

Molecular Formula
C16H15N3O2S2
SMILES
C1C2CS/C(=N\C3=NC(=CS3)CC(=O)O)/N2CC4=CC=CC=C41
InChI
InChI=1S/C16H15N3O2S2/c20-14(21)6-12-8-22-15(17-12)18-16-19-7-11-4-2-1-3-10(11)5-13(19)9-23-16/h1-4,8,13H,5-7,9H2,(H,20,21)/b18-16-
InChIKey
NSSBLCWNITXZRU-VLGSPTGOSA-N
Compound name
2-[2-[(Z)-1,5,10,10a-tetrahydro-[1,3]thiazolo[3,4-b]isoquinolin-3-ylideneamino]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.06058 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.06786 175.2
[M+Na]+ 368.04980 183.8
[M-H]- 344.05330 181.0
[M+NH4]+ 363.09440 192.3
[M+K]+ 384.02374 178.6
[M+H-H2O]+ 328.05784 169.9
[M+HCOO]- 390.05878 184.5
[M+CH3COO]- 404.07443 185.4
[M+Na-2H]- 366.03525 174.4
[M]+ 345.06003 177.1
[M]- 345.06113 177.1
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.