CID 131123

(r)-3,4-dihydro-2,2-dimethyl-4-((2-hydroxypropyl)imino)-7-pentyl-2h-1-benzothiopyran-5-ol

Structural Information

Molecular Formula
C19H29NO2S
SMILES
CCCCCC1=CC(=C2C(=NC[C@@H](C)O)CC(SC2=C1)(C)C)O
InChI
InChI=1S/C19H29NO2S/c1-5-6-7-8-14-9-16(22)18-15(20-12-13(2)21)11-19(3,4)23-17(18)10-14/h9-10,13,21-22H,5-8,11-12H2,1-4H3/t13-/m1/s1
InChIKey
FANFUNQGTBJCLK-CYBMUJFWSA-N
Compound name
4-[(2R)-2-hydroxypropyl]imino-2,2-dimethyl-7-pentyl-3H-thiochromen-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

335.1919 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19918 178.8
[M+Na]+ 358.18112 184.1
[M-H]- 334.18462 180.8
[M+NH4]+ 353.22572 195.7
[M+K]+ 374.15506 179.2
[M+H-H2O]+ 318.18916 172.9
[M+HCOO]- 380.19010 190.6
[M+CH3COO]- 394.20575 213.2
[M+Na-2H]- 356.16657 178.4
[M]+ 335.19135 181.3
[M]- 335.19245 181.3
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