CID 384630

Nsc674644

Structural Information

Molecular Formula
C16H15N5O3
SMILES
C1C(N=C(N(C1=O)CCC2=CNC3=CC=CC=C32)NC#N)C(=O)O
InChI
InChI=1S/C16H15N5O3/c17-9-19-16-20-13(15(23)24)7-14(22)21(16)6-5-10-8-18-12-4-2-1-3-11(10)12/h1-4,8,13,18H,5-7H2,(H,19,20)(H,23,24)
InChIKey
BKQJCCBIRXJJQF-UHFFFAOYSA-N
Compound name
2-(cyanoamino)-1-[2-(1H-indol-3-yl)ethyl]-6-oxo-4,5-dihydropyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1175 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12478 176.0
[M+Na]+ 348.10672 185.1
[M-H]- 324.11022 175.5
[M+NH4]+ 343.15132 185.2
[M+K]+ 364.08066 178.0
[M+H-H2O]+ 308.11476 159.9
[M+HCOO]- 370.11570 189.0
[M+CH3COO]- 384.13135 215.1
[M+Na-2H]- 346.09217 177.4
[M]+ 325.11695 169.1
[M]- 325.11805 169.1
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.