CID 3003672

Pett deriv. 16

Structural Information

Molecular Formula
C16H16BrN3O2S
SMILES
COC1=CC=CC(=C1)C(=O)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C16H16BrN3O2S/c1-22-13-4-2-3-11(9-13)14(21)7-8-18-16(23)20-15-6-5-12(17)10-19-15/h2-6,9-10H,7-8H2,1H3,(H2,18,19,20,23)
InChIKey
KGSGQUHHARGKHU-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.01465 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.02193 172.0
[M+Na]+ 416.00387 180.7
[M-H]- 392.00737 179.4
[M+NH4]+ 411.04847 185.7
[M+K]+ 431.97781 167.1
[M+H-H2O]+ 376.01191 169.0
[M+HCOO]- 438.01285 187.8
[M+CH3COO]- 452.02850 217.3
[M+Na-2H]- 413.98932 175.8
[M]+ 393.01410 192.2
[M]- 393.01520 192.2
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

No patent data available for this compound.