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]+ 340.14043 179.0
[M+Na]+ 362.12237 188.7
[M-H]- 338.12587 180.1
[M+NH4]+ 357.16697 190.1
[M+K]+ 378.09631 182.3
[M+H-H2O]+ 322.13041 162.7
[M+HCOO]- 384.13135 195.0
[M+CH3COO]- 398.14700 218.7
[M+Na-2H]- 360.10782 178.7
[M]+ 339.13260 175.9
[M]- 339.13370 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.