CID 5347882

303102-28-5

Structural Information

Molecular Formula
C17H20BrN3S
SMILES
CC1=CC=C(C=C1)CN2CCN(CC2)/N=C/C3=CC=C(S3)Br
InChI
InChI=1S/C17H20BrN3S/c1-14-2-4-15(5-3-14)13-20-8-10-21(11-9-20)19-12-16-6-7-17(18)22-16/h2-7,12H,8-11,13H2,1H3/b19-12+
InChIKey
XOMLMJAWGVMUAW-XDHOZWIPSA-N
Compound name
(E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

377.05612 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.06340 173.6
[M+Na]+ 400.04534 183.9
[M-H]- 376.04884 184.1
[M+NH4]+ 395.08994 190.0
[M+K]+ 416.01928 170.8
[M+H-H2O]+ 360.05338 171.4
[M+HCOO]- 422.05432 188.5
[M+CH3COO]- 436.06997 186.2
[M+Na-2H]- 398.03079 174.8
[M]+ 377.05557 191.7
[M]- 377.05667 191.7
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