CID 509879

Schembl7483657

Structural Information

Molecular Formula
C18H24FN5O3S2
SMILES
C1CCC(CC1)NCCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)F
InChI
InChI=1S/C18H24FN5O3S2/c19-29(26,27)15-9-7-13(8-10-15)16(25)22-18-24-23-17(28-18)21-12-4-11-20-14-5-2-1-3-6-14/h7-10,14,20H,1-6,11-12H2,(H,21,23)(H,22,24,25)
InChIKey
WACQTMIFOGBQHT-UHFFFAOYSA-N
Compound name
4-[[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

441.13046 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.13774 194.5
[M+Na]+ 464.11968 197.6
[M-H]- 440.12318 198.5
[M+NH4]+ 459.16428 202.0
[M+K]+ 480.09362 191.0
[M+H-H2O]+ 424.12772 184.7
[M+HCOO]- 486.12866 203.2
[M+CH3COO]- 500.14431 228.4
[M+Na-2H]- 462.10513 195.5
[M]+ 441.12991 192.1
[M]- 441.13101 192.1
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