CID 33033

5-cyanogramine

Structural Information

Molecular Formula

C₁₂H₁₃N₃

SMILES

CN(C)CC1=CNC2=C1C=C(C=C2)C#N

InChI

InChI=1S/C12H13N3/c1-15(2)8-10-7-14-12-4-3-9(6-13)5-11(10)12/h3-5,7,14H,8H2,1-2H3

InChIKey

JOPBIDDQPQFQHZ-UHFFFAOYSA-N

Compound name

3-[(dimethylamino)methyl]-1H-indole-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 199.11095 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	200.11823	146.7
[M+Na]+	222.10017	158.9
[M+NH4]+	217.14477	152.0
[M+K]+	238.07411	150.5
[M-H]-	198.10367	141.9
[M+Na-2H]-	220.08562	150.5
[M]+	199.11040	146.3
[M]-	199.11150	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe