CID 479673

(2r)-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-oxo-n-[(1r)-1-phenylpropyl]azetidine-1-carboxamide

Structural Information

Molecular Formula
C16H20N6O2S
SMILES
CC[C@H](C1=CC=CC=C1)NC(=O)N2[C@H](CC2=O)CSC3=NN=NN3C
InChI
InChI=1S/C16H20N6O2S/c1-3-13(11-7-5-4-6-8-11)17-15(24)22-12(9-14(22)23)10-25-16-18-19-20-21(16)2/h4-8,12-13H,3,9-10H2,1-2H3,(H,17,24)/t12-,13-/m1/s1
InChIKey
ROFIUKUWLKAXIZ-CHWSQXEVSA-N
Compound name
(2R)-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-oxo-N-[(1R)-1-phenylpropyl]azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.13684 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14412 184.0
[M+Na]+ 383.12606 188.9
[M-H]- 359.12956 186.8
[M+NH4]+ 378.17066 185.4
[M+K]+ 399.10000 187.4
[M+H-H2O]+ 343.13410 167.2
[M+HCOO]- 405.13504 194.6
[M+CH3COO]- 419.15069 217.1
[M+Na-2H]- 381.11151 180.8
[M]+ 360.13629 194.8
[M]- 360.13739 194.8
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.