CID 3073487

Brn 5828423

Structural Information

Molecular Formula
C17H22ClN3O2S
SMILES
CC1CCCCN1CCCNC2=C(SC3=C2C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H22ClN3O2S/c1-12-5-2-3-9-20(12)10-4-8-19-16-14-11-13(18)6-7-15(14)24-17(16)21(22)23/h6-7,11-12,19H,2-5,8-10H2,1H3
InChIKey
JASVGOYWGQJYGR-UHFFFAOYSA-N
Compound name
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.11212 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11940 184.1
[M+Na]+ 390.10134 189.8
[M-H]- 366.10484 189.7
[M+NH4]+ 385.14594 198.3
[M+K]+ 406.07528 179.3
[M+H-H2O]+ 350.10938 181.4
[M+HCOO]- 412.11032 196.0
[M+CH3COO]- 426.12597 210.0
[M+Na-2H]- 388.08679 185.6
[M]+ 367.11157 185.0
[M]- 367.11267 185.0
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

No patent data available for this compound.