CID 375248

Nsc654637

Structural Information

Molecular Formula
C17H17N5O3
SMILES
COC(=O)CC1C(=O)N(C(=N1)NC#N)CCC2=CNC3=CC=CC=C32
InChI
InChI=1S/C17H17N5O3/c1-25-15(23)8-14-16(24)22(17(21-14)20-10-18)7-6-11-9-19-13-5-3-2-4-12(11)13/h2-5,9,14,19H,6-8H2,1H3,(H,20,21)
InChIKey
WMUVJZQIPKZOEC-UHFFFAOYSA-N
Compound name
methyl 2-[2-(cyanoamino)-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-4H-imidazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.13315 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.140426 179.0
[M+Na]+ 362.122368 188.7
[M-H]- 338.125874 180.1
[M+NH4]+ 357.166973 190.1
[M+K]+ 378.096308 182.3
[M+H-H2O]+ 322.130410 162.7
[M+HCOO]- 384.131351 195.0
[M+CH3COO]- 398.147001 218.7
[M+Na-2H]- 360.107816 178.7
[M]+ 339.13260142 175.9
[M]- 339.13369858 175.9
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.