CID 3050956

67205-50-9

Structural Information

Molecular Formula

C₁₁H₈ClN₅

SMILES

CNC1=C(C(=C(C(=C1C#N)Cl)C#N)NC)C#N

InChI

InChI=1S/C11H8ClN5/c1-16-10-6(3-13)9(12)7(4-14)11(17-2)8(10)5-15/h16-17H,1-2H3

InChIKey

BBPSVUXNKWVJIH-UHFFFAOYSA-N

Compound name

2-chloro-4,6-bis(methylamino)benzene-1,3,5-tricarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 245.04683 Da
Monoisotopic Mass: 2.8
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]+	246.05411	169.7
[M+Na]+	268.03605	177.9
[M-H]-	244.03955	173.7
[M+NH4]+	263.08065	176.9
[M+K]+	284.00999	175.0
[M+H-H2O]+	228.04409	157.6
[M+HCOO]-	290.04503	174.6
[M+CH3COO]-	304.06068	240.4
[M+Na-2H]-	266.02150	168.0
[M]+	245.04628	162.7
[M]-	245.04738	162.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.