CID 369171

Nsc640856

Structural Information

Molecular Formula
C21H22F2N4O2S2
SMILES
CCN=C(NC(=O)C1=CC=C(C=C1)F)SCSC(=NCC)NC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C21H22F2N4O2S2/c1-3-24-20(26-18(28)14-5-9-16(22)10-6-14)30-13-31-21(25-4-2)27-19(29)15-7-11-17(23)12-8-15/h5-12H,3-4,13H2,1-2H3,(H,24,26,28)(H,25,27,29)
InChIKey
WITKMHAOTXPSAG-UHFFFAOYSA-N
Compound name
[N'-ethyl-N-(4-fluorobenzoyl)carbamimidoyl]sulfanylmethyl N'-ethyl-N-(4-fluorobenzoyl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.11523 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.12251 206.8
[M+Na]+ 487.10445 209.3
[M-H]- 463.10795 211.2
[M+NH4]+ 482.14905 215.3
[M+K]+ 503.07839 202.7
[M+H-H2O]+ 447.11249 194.6
[M+HCOO]- 509.11343 219.1
[M+CH3COO]- 523.12908 241.7
[M+Na-2H]- 485.08990 204.5
[M]+ 464.11468 207.5
[M]- 464.11578 207.5
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.