CID 14765114

6264-74-0

Structural Information

Molecular Formula

C₁₂H₁₂N₂S

SMILES

C1=CC=C(C=C1)SC2=C(C=C(C=C2)N)N

InChI

InChI=1S/C12H12N2S/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,13-14H2

InChIKey

KVJZXNIGNQSNKS-UHFFFAOYSA-N

Compound name

4-phenylsulfanylbenzene-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 216.07211 Da
Monoisotopic Mass: 2.6
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]+	217.07939	144.6
[M+Na]+	239.06133	152.7
[M-H]-	215.06483	150.8
[M+NH4]+	234.10593	162.8
[M+K]+	255.03527	147.1
[M+H-H2O]+	199.06937	137.6
[M+HCOO]-	261.07031	165.2
[M+CH3COO]-	275.08596	157.3
[M+Na-2H]-	237.04678	148.2
[M]+	216.07156	142.6
[M]-	216.07266	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe