CID 393595

Mrs 1220

Structural Information

Molecular Formula
C21H14ClN5O2
SMILES
C1=CC=C(C=C1)CC(=O)NC2=NC3=C(C=C(C=C3)Cl)C4=NC(=NN42)C5=CC=CO5
InChI
InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)
InChIKey
TWWFAXQOKNBUCR-UHFFFAOYSA-N
Compound name
N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

58
References

285
Patents

403.0836 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09088 192.2
[M+Na]+ 426.07282 204.4
[M-H]- 402.07632 200.9
[M+NH4]+ 421.11742 202.1
[M+K]+ 442.04676 197.5
[M+H-H2O]+ 386.08086 181.2
[M+HCOO]- 448.08180 208.5
[M+CH3COO]- 462.09745 202.8
[M+Na-2H]- 424.05827 196.4
[M]+ 403.08305 200.0
[M]- 403.08415 200.0
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