CID 4369084

2-[3-(5-mercapto-[1,3,4]thiadiazol-2-yl)-ureido]-n-methyl-3-phenyl-propionamide

Structural Information

Molecular Formula
C13H15N5O2S2
SMILES
CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)NC2=NNC(=S)S2
InChI
InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
InChIKey
RKWXKADYTDWZIJ-VIFPVBQESA-N
Compound name
(2S)-N-methyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

6
Patents

337.0667 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07398 172.5
[M+Na]+ 360.05592 177.7
[M-H]- 336.05942 175.0
[M+NH4]+ 355.10052 184.0
[M+K]+ 376.02986 171.4
[M+H-H2O]+ 320.06396 164.4
[M+HCOO]- 382.06490 184.0
[M+CH3COO]- 396.08055 208.6
[M+Na-2H]- 358.04137 172.6
[M]+ 337.06615 171.4
[M]- 337.06725 171.4
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

patents stripe