CID 3013495

Nsc727656

Structural Information

Molecular Formula
C19H18F2N2O3S
SMILES
CCC[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)C2=C(C=CC=C2F)F
InChI
InChI=1S/C19H18F2N2O3S/c1-2-6-14(17(22)24)23-18(25)11-7-3-4-10-15(11)27-19(26)16-12(20)8-5-9-13(16)21/h3-5,7-10,14H,2,6H2,1H3,(H2,22,24)(H,23,25)/t14-/m0/s1
InChIKey
JGCRNXZTOFMYQL-AWEZNQCLSA-N
Compound name
S-[2-[[(2S)-1-amino-1-oxopentan-2-yl]carbamoyl]phenyl] 2,6-difluorobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.10062 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10790 189.9
[M+Na]+ 415.08984 194.6
[M-H]- 391.09334 192.9
[M+NH4]+ 410.13444 200.2
[M+K]+ 431.06378 189.4
[M+H-H2O]+ 375.09788 179.5
[M+HCOO]- 437.09882 203.5
[M+CH3COO]- 451.11447 224.9
[M+Na-2H]- 413.07529 185.2
[M]+ 392.10007 189.1
[M]- 392.10117 189.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.