CID 509436

Schembl7480942

Structural Information

Molecular Formula
C18H23F2N5OS
SMILES
C1CCC(CC1)NCCCNC2=NN=C(S2)NC(=O)C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C18H23F2N5OS/c19-12-7-8-14(15(20)11-12)16(26)23-18-25-24-17(27-18)22-10-4-9-21-13-5-2-1-3-6-13/h7-8,11,13,21H,1-6,9-10H2,(H,22,24)(H,23,25,26)
InChIKey
YHQMQNCIDPBMGP-UHFFFAOYSA-N
Compound name
N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

395.15915 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.16643 185.7
[M+Na]+ 418.14837 189.3
[M-H]- 394.15187 189.3
[M+NH4]+ 413.19297 195.2
[M+K]+ 434.12231 183.0
[M+H-H2O]+ 378.15641 173.8
[M+HCOO]- 440.15735 199.5
[M+CH3COO]- 454.17300 224.9
[M+Na-2H]- 416.13382 184.4
[M]+ 395.15860 181.0
[M]- 395.15970 181.0
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