CID 3013500

Nsc725946

Structural Information

Molecular Formula
C17H14F2N2O3S
SMILES
C[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)C2=C(C=CC=C2F)F
InChI
InChI=1S/C17H14F2N2O3S/c1-9(15(20)22)21-16(23)10-5-2-3-8-13(10)25-17(24)14-11(18)6-4-7-12(14)19/h2-9H,1H3,(H2,20,22)(H,21,23)/t9-/m0/s1
InChIKey
ZPISQLANJXEOQL-VIFPVBQESA-N
Compound name
S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] 2,6-difluorobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.0693 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07658 181.1
[M+Na]+ 387.05852 186.7
[M-H]- 363.06202 184.5
[M+NH4]+ 382.10312 192.6
[M+K]+ 403.03246 181.9
[M+H-H2O]+ 347.06656 171.0
[M+HCOO]- 409.06750 195.3
[M+CH3COO]- 423.08315 219.1
[M+Na-2H]- 385.04397 177.3
[M]+ 364.06875 179.6
[M]- 364.06985 179.6
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.