CID 3618

2-biphstica

Structural Information

Molecular Formula
C22H19NO4S
SMILES
C1C(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)
InChIKey
BNVMUDXGABBWGP-UHFFFAOYSA-N
Compound name
2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

44
Patents

393.1035 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11078 190.6
[M+Na]+ 416.09272 196.8
[M-H]- 392.09622 197.8
[M+NH4]+ 411.13732 200.2
[M+K]+ 432.06666 190.7
[M+H-H2O]+ 376.10076 181.2
[M+HCOO]- 438.10170 201.3
[M+CH3COO]- 452.11735 199.0
[M+Na-2H]- 414.07817 193.6
[M]+ 393.10295 190.1
[M]- 393.10405 190.1
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

patents stripe