CID 73464

49706-31-2

Structural Information

Molecular Formula
C14H17N5O3
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CN=CN2)C(=O)NN
InChI
InChI=1S/C14H17N5O3/c15-19-13(20)12(6-11-7-16-9-17-11)18-14(21)22-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8,15H2,(H,16,17)(H,18,21)(H,19,20)/t12-/m0/s1
InChIKey
BOOAASJRVPZWJW-LBPRGKRZSA-N
Compound name
benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

46
Patents

303.13315 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.140426 166.8
[M+Na]+ 326.122368 169.6
[M-H]- 302.125874 169.0
[M+NH4]+ 321.166973 178.0
[M+K]+ 342.096308 166.9
[M+H-H2O]+ 286.130410 156.9
[M+HCOO]- 348.131351 188.5
[M+CH3COO]- 362.147001 204.9
[M+Na-2H]- 324.107816 169.6
[M]+ 303.13260142 163.5
[M]- 303.13369858 163.5
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