CID 3053537

Brn 1403311

Structural Information

Molecular Formula
C19H21FN2O3S
SMILES
COC1=C(C=C2C(OCCC2=C1)CNC(=S)NC3=CC(=CC=C3)F)OC
InChI
InChI=1S/C19H21FN2O3S/c1-23-16-8-12-6-7-25-18(15(12)10-17(16)24-2)11-21-19(26)22-14-5-3-4-13(20)9-14/h3-5,8-10,18H,6-7,11H2,1-2H3,(H2,21,22,26)
InChIKey
TWYSXXBAWKGJCL-UHFFFAOYSA-N
Compound name
1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-3-(3-fluorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.1257 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.13298 185.8
[M+Na]+ 399.11492 191.5
[M-H]- 375.11842 192.0
[M+NH4]+ 394.15952 197.5
[M+K]+ 415.08886 187.6
[M+H-H2O]+ 359.12296 176.3
[M+HCOO]- 421.12390 200.2
[M+CH3COO]- 435.13955 221.5
[M+Na-2H]- 397.10037 187.8
[M]+ 376.12515 187.4
[M]- 376.12625 187.4
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.