CID 509305

Schembl7479565

Structural Information

Molecular Formula
C21H22N4O4S
SMILES
CC1(C2CC[C@H](C1C2)CNC3=NN=C(S3)NC(=O)C4=CC5=C(C=C4)C(=O)OC5=O)C
InChI
InChI=1S/C21H22N4O4S/c1-21(2)12-5-3-11(15(21)8-12)9-22-19-24-25-20(30-19)23-16(26)10-4-6-13-14(7-10)18(28)29-17(13)27/h4,6-7,11-12,15H,3,5,8-9H2,1-2H3,(H,22,24)(H,23,25,26)/t11-,12?,15?/m0/s1
InChIKey
VTCQTKMLVSLMKS-BZUNDVKYSA-N
Compound name
N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

426.13617 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.14345 196.3
[M+Na]+ 449.12539 199.3
[M-H]- 425.12889 199.6
[M+NH4]+ 444.16999 205.9
[M+K]+ 465.09933 200.7
[M+H-H2O]+ 409.13343 185.4
[M+HCOO]- 471.13437 202.1
[M+CH3COO]- 485.15002 203.0
[M+Na-2H]- 447.11084 199.0
[M]+ 426.13562 211.9
[M]- 426.13672 211.9
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

No patent data available for this compound.