CID 3013504

Nsc726052

Structural Information

Molecular Formula
C18H18N2O4S
SMILES
C[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)C2=CC=CC=C2OC
InChI
InChI=1S/C18H18N2O4S/c1-11(16(19)21)20-17(22)13-8-4-6-10-15(13)25-18(23)12-7-3-5-9-14(12)24-2/h3-11H,1-2H3,(H2,19,21)(H,20,22)/t11-/m0/s1
InChIKey
DGFJXXGSVMVEPC-NSHDSACASA-N
Compound name
S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] 2-methoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.09872 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10600 183.9
[M+Na]+ 381.08794 187.8
[M-H]- 357.09144 189.5
[M+NH4]+ 376.13254 195.4
[M+K]+ 397.06188 184.5
[M+H-H2O]+ 341.09598 175.2
[M+HCOO]- 403.09692 200.2
[M+CH3COO]- 417.11257 217.6
[M+Na-2H]- 379.07339 181.6
[M]+ 358.09817 185.8
[M]- 358.09927 185.8
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.