CID 13490961

1-propanamine, n,n-dimethyl-3-((2-phenyl-5h-(1)benzopyrano(2,3-d)pyrimidin-4-yl)thio)-

Structural Information

Molecular Formula
C22H23N3OS
SMILES
CN(C)CCCSC1=NC(=NC2=C1CC3=CC=CC=C3O2)C4=CC=CC=C4
InChI
InChI=1S/C22H23N3OS/c1-25(2)13-8-14-27-22-18-15-17-11-6-7-12-19(17)26-21(18)23-20(24-22)16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
InChIKey
SQBTUJSTIMBNRG-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

377.1562 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.16348 189.0
[M+Na]+ 400.14542 196.2
[M-H]- 376.14892 195.7
[M+NH4]+ 395.19002 199.6
[M+K]+ 416.11936 191.2
[M+H-H2O]+ 360.15346 178.2
[M+HCOO]- 422.15440 201.9
[M+CH3COO]- 436.17005 198.2
[M+Na-2H]- 398.13087 194.0
[M]+ 377.15565 193.4
[M]- 377.15675 193.4
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

patents stripe