CID 2805562

Maybridge4_000943

Structural Information

Molecular Formula

C₁₁H₁₅N₅

SMILES

CC(C)(C)C1=NN2C(=C1)N=CN3C2=NCC3

InChI

InChI=1S/C11H15N5/c1-11(2,3)8-6-9-13-7-15-5-4-12-10(15)16(9)14-8/h6-7H,4-5H2,1-3H3

InChIKey

XZGNIAAHDHCUOR-UHFFFAOYSA-N

Compound name

11-tert-butyl-1,3,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 217.13275 Da
Monoisotopic Mass: 1.4
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]+	218.140026	154.4
[M+Na]+	240.121968	165.0
[M-H]-	216.125474	154.0
[M+NH4]+	235.166573	172.3
[M+K]+	256.095908	161.7
[M+H-H2O]+	200.130010	145.9
[M+HCOO]-	262.130951	169.8
[M+CH3COO]-	276.146601	166.0
[M+Na-2H]-	238.107416	159.3
[M]+	217.13220142	155.6
[M]-	217.13329858	155.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.