CID 81941

7436-62-6

Structural Information

Molecular Formula
C16H17N3O3S
SMILES
C1=CC=C(C=C1)CSC[C@@H](C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)/t15-/m0/s1
InChIKey
HOZQMLJHNCMSRC-HNNXBMFYSA-N
Compound name
(2R)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

29
Patents

331.09906 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.106336 172.8
[M+Na]+ 354.088278 175.2
[M-H]- 330.091784 177.9
[M+NH4]+ 349.132883 184.3
[M+K]+ 370.062218 166.6
[M+H-H2O]+ 314.096320 168.3
[M+HCOO]- 376.097261 191.8
[M+CH3COO]- 390.112911 205.2
[M+Na-2H]- 352.073726 175.8
[M]+ 331.09851142 170.2
[M]- 331.09960858 170.2
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