CID 7066

Thenyldiamine

Structural Information

Molecular Formula
C14H19N3S
SMILES
CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2
InChI
InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3
InChIKey
RCGYDFVCAAKKNG-UHFFFAOYSA-N
Compound name
N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

15
References

710
Patents

261.12997 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.13725 160.5
[M+Na]+ 284.11919 166.3
[M-H]- 260.12269 168.5
[M+NH4]+ 279.16379 178.8
[M+K]+ 300.09313 164.2
[M+H-H2O]+ 244.12723 151.6
[M+HCOO]- 306.12817 182.3
[M+CH3COO]- 320.14382 204.9
[M+Na-2H]- 282.10464 162.6
[M]+ 261.12942 164.4
[M]- 261.13052 164.4
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