CID 509779

Schembl7483030

Structural Information

Molecular Formula
C17H27ClN4OS
SMILES
CC1(C2CC[C@H](C1C2)CNC3=NN=C(S3)NC(=O)CCCCCl)C
InChI
InChI=1S/C17H27ClN4OS/c1-17(2)12-7-6-11(13(17)9-12)10-19-15-21-22-16(24-15)20-14(23)5-3-4-8-18/h11-13H,3-10H2,1-2H3,(H,19,21)(H,20,22,23)/t11-,12?,13?/m0/s1
InChIKey
OMVFYFDJOFRFDZ-HIFPTAJRSA-N
Compound name
5-chloro-N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

370.15942 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16670 190.7
[M+Na]+ 393.14864 193.2
[M-H]- 369.15214 188.5
[M+NH4]+ 388.19324 202.5
[M+K]+ 409.12258 192.0
[M+H-H2O]+ 353.15668 179.8
[M+HCOO]- 415.15762 193.1
[M+CH3COO]- 429.17327 224.1
[M+Na-2H]- 391.13409 193.8
[M]+ 370.15887 206.3
[M]- 370.15997 206.3
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

patents stripe