CID 6539985

Gdp366

Structural Information

Molecular Formula
C20H17N5OS
SMILES
CC1=CC(=CC=C1)NC(=O)NC2=CC=C(C=C2)C3=CSC4=NC=NC(=C34)N
InChI
InChI=1S/C20H17N5OS/c1-12-3-2-4-15(9-12)25-20(26)24-14-7-5-13(6-8-14)16-10-27-19-17(16)18(21)22-11-23-19/h2-11H,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKey
DZSUJUOJJJCWGG-UHFFFAOYSA-N
Compound name
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

24
Patents

375.1154 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.12268 184.6
[M+Na]+ 398.10462 193.9
[M-H]- 374.10812 193.6
[M+NH4]+ 393.14922 196.4
[M+K]+ 414.07856 186.4
[M+H-H2O]+ 358.11266 175.3
[M+HCOO]- 420.11360 204.7
[M+CH3COO]- 434.12925 195.0
[M+Na-2H]- 396.09007 188.7
[M]+ 375.11485 186.5
[M]- 375.11595 186.5
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

patents stripe