CID 13490974

4-(3-dimethylaminopropylthio)-2-(4-methylphenyl)-5h(1)benzopyrano(2,3-d)pyrimidine

Structural Information

Molecular Formula
C23H25N3OS
SMILES
CC1=CC=C(C=C1)C2=NC3=C(CC4=CC=CC=C4O3)C(=N2)SCCCN(C)C
InChI
InChI=1S/C23H25N3OS/c1-16-9-11-17(12-10-16)21-24-22-19(15-18-7-4-5-8-20(18)27-22)23(25-21)28-14-6-13-26(2)3/h4-5,7-12H,6,13-15H2,1-3H3
InChIKey
ISPBQSUEQIRJAG-UHFFFAOYSA-N
Compound name
N,N-dimethyl-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

391.17184 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.17912 194.5
[M+Na]+ 414.16106 202.2
[M-H]- 390.16456 201.4
[M+NH4]+ 409.20566 204.9
[M+K]+ 430.13500 196.9
[M+H-H2O]+ 374.16910 183.7
[M+HCOO]- 436.17004 207.1
[M+CH3COO]- 450.18569 203.6
[M+Na-2H]- 412.14651 198.2
[M]+ 391.17129 199.7
[M]- 391.17239 199.7
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