CID 3078996

Benzanamine, n,n-dimethyl-2-(((1-methyl-1h-imidazol-2-yl)thio)methyl)-, dihydrochloride

Structural Information

Molecular Formula
C13H17N3S
SMILES
CN1C=CN=C1SCC2=CC=CC=C2N(C)C
InChI
InChI=1S/C13H17N3S/c1-15(2)12-7-5-4-6-11(12)10-17-13-14-8-9-16(13)3/h4-9H,10H2,1-3H3
InChIKey
XFCYGNGHQRZOTA-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

247.11432 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12160 155.6
[M+Na]+ 270.10354 164.6
[M-H]- 246.10704 161.8
[M+NH4]+ 265.14814 173.6
[M+K]+ 286.07748 161.2
[M+H-H2O]+ 230.11158 147.3
[M+HCOO]- 292.11252 175.1
[M+CH3COO]- 306.12817 198.5
[M+Na-2H]- 268.08899 156.8
[M]+ 247.11377 159.9
[M]- 247.11487 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe