CID 3080529

Brn 3563694

Structural Information

Molecular Formula
C17H23N3O2S
SMILES
CC1CCCCN1CCCNC2=C(SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C17H23N3O2S/c1-13-7-4-5-11-19(13)12-6-10-18-16-14-8-2-3-9-15(14)23-17(16)20(21)22/h2-3,8-9,13,18H,4-7,10-12H2,1H3
InChIKey
VATFRKZVZDBEDB-UHFFFAOYSA-N
Compound name
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

333.1511 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.15838 175.1
[M+Na]+ 356.14032 179.6
[M-H]- 332.14382 180.7
[M+NH4]+ 351.18492 189.6
[M+K]+ 372.11426 170.4
[M+H-H2O]+ 316.14836 171.4
[M+HCOO]- 378.14930 191.8
[M+CH3COO]- 392.16495 205.3
[M+Na-2H]- 354.12577 178.0
[M]+ 333.15055 173.5
[M]- 333.15165 173.5
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.