CID 3013324

Oprea1_609070

Structural Information

Molecular Formula
C20H17N3O2S
SMILES
CN(C)C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)C4=CC=CS4
InChI
InChI=1S/C20H17N3O2S/c1-23(2)15-8-5-13(6-9-15)20-22-16-12-14(7-10-17(16)25-20)21-19(24)18-4-3-11-26-18/h3-12H,1-2H3,(H,21,24)
InChIKey
YQHKTAGNNBYDSU-UHFFFAOYSA-N
Compound name
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.10416 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11144 185.4
[M+Na]+ 386.09338 194.7
[M-H]- 362.09688 198.5
[M+NH4]+ 381.13798 200.7
[M+K]+ 402.06732 191.5
[M+H-H2O]+ 346.10142 177.9
[M+HCOO]- 408.10236 207.2
[M+CH3COO]- 422.11801 197.7
[M+Na-2H]- 384.07883 186.7
[M]+ 363.10361 192.3
[M]- 363.10471 192.3
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.