PubChemLite - Einecs 281-589-3 (C17H27N6S)

Structural Information

Molecular Formula

C₁₇H₂₇N₆S

SMILES

CC(C)N(C1=N[N+](=C(S1)N=NC2=CC=C(C=C2)N(C)C)C)C(C)C

InChI

InChI=1S/C17H27N6S/c1-12(2)23(13(3)4)17-20-22(7)16(24-17)19-18-14-8-10-15(11-9-14)21(5)6/h8-13H,1-7H3/q+1

InChIKey

BYLGJQCTWJLKSB-UHFFFAOYSA-N

Compound name

5-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine

Related CIDs

2D Structure

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]+	348.20906	182.8
[M+Na]+	370.19100	188.1
[M-H]-	346.19450	193.0
[M+NH4]+	365.23560	197.1
[M+K]+	386.16494	181.8
[M+H-H2O]+	330.19904	174.9
[M+HCOO]-	392.19998	204.7
[M+CH3COO]-	406.21563	227.8
[M+Na-2H]-	368.17645	184.5
[M]+	347.20123	187.9
[M]-	347.20233	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.20906

182.8

[M+Na]+

370.19100

188.1

[M-H]-

346.19450

193.0

[M+NH4]+

365.23560

197.1

[M+K]+

386.16494

181.8

[M+H-H2O]+

330.19904

174.9

[M+HCOO]-

392.19998

204.7

[M+CH3COO]-

406.21563

227.8

[M+Na-2H]-

368.17645

184.5

[M]+

347.20123

187.9

[M]-

347.20233

187.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 281-589-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe