CID 10306

Methaphenilene

Structural Information

Molecular Formula
C15H20N2S
SMILES
CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2
InChI
InChI=1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3
InChIKey
LDYJXVUOVPVZKA-UHFFFAOYSA-N
Compound name
N,N-dimethyl-N'-phenyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

272
Patents

260.1347 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.141976 161.9
[M+Na]+ 283.123918 167.2
[M-H]- 259.127424 171.1
[M+NH4]+ 278.168523 181.5
[M+K]+ 299.097858 165.0
[M+H-H2O]+ 243.131960 153.7
[M+HCOO]- 305.132901 184.5
[M+CH3COO]- 319.148551 205.3
[M+Na-2H]- 281.109366 163.4
[M]+ 260.13415142 165.7
[M]- 260.13524858 165.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe