CID 5495619

Schembl12051339

Structural Information

Molecular Formula
C17H16N4O5S
SMILES
C[C@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H16N4O5S/c1-10(15(18)22)19-16(23)13-4-2-3-5-14(13)27-17(24)20-11-6-8-12(9-7-11)21(25)26/h2-10H,1H3,(H2,18,22)(H,19,23)(H,20,24)/t10-/m1/s1
InChIKey
APIJEBPPIGPXJG-SNVBAGLBSA-N
Compound name
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

388.08414 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.09142 184.6
[M+Na]+ 411.07336 185.7
[M-H]- 387.07686 189.7
[M+NH4]+ 406.11796 193.0
[M+K]+ 427.04730 178.4
[M+H-H2O]+ 371.08140 179.6
[M+HCOO]- 433.08234 202.6
[M+CH3COO]- 447.09799 217.3
[M+Na-2H]- 409.05881 185.8
[M]+ 388.08359 181.7
[M]- 388.08469 181.7
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.