CID 439148

Chembl163844

Structural Information

Molecular Formula

C₁₆H₁₆N₆S

SMILES

C1=CC(=CC=C1C2=CC3=C(S2)C=CC(=C3)N=C(N)N)N=C(N)N

InChI

InChI=1S/C16H16N6S/c17-15(18)21-11-3-1-9(2-4-11)14-8-10-7-12(22-16(19)20)5-6-13(10)23-14/h1-8H,(H4,17,18,21)(H4,19,20,22)

InChIKey

FLHFMWFBIPVOJM-UHFFFAOYSA-N

Compound name

2-[4-[5-(diaminomethylideneamino)-1-benzothiophen-2-yl]phenyl]guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 324.11572 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]+	325.12300	169.0
[M+Na]+	347.10494	176.0
[M-H]-	323.10844	178.0
[M+NH4]+	342.14954	185.0
[M+K]+	363.07888	170.8
[M+H-H2O]+	307.11298	160.5
[M+HCOO]-	369.11392	194.1
[M+CH3COO]-	383.12957	180.1
[M+Na-2H]-	345.09039	172.0
[M]+	324.11517	166.7
[M]-	324.11627	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe