CID 13490980

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

Structural Information

Molecular Formula
C22H23N3OS
SMILES
CC1=CC=C(C=C1)C2=NC3=C(CC4=CC=CC=C4O3)C(=N2)SCCCNC
InChI
InChI=1S/C22H23N3OS/c1-15-8-10-16(11-9-15)20-24-21-18(22(25-20)27-13-5-12-23-2)14-17-6-3-4-7-19(17)26-21/h3-4,6-11,23H,5,12-14H2,1-2H3
InChIKey
JAVNCGPHXVJCMQ-UHFFFAOYSA-N
Compound name
N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

377.1562 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.16348 189.0
[M+Na]+ 400.14542 197.1
[M-H]- 376.14892 194.7
[M+NH4]+ 395.19002 199.4
[M+K]+ 416.11936 190.7
[M+H-H2O]+ 360.15346 178.6
[M+HCOO]- 422.15440 201.5
[M+CH3COO]- 436.17005 198.0
[M+Na-2H]- 398.13087 194.0
[M]+ 377.15565 192.7
[M]- 377.15675 192.8
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