CID 3073485

Brn 5825822

Structural Information

Molecular Formula
C14H16ClN3O2S
SMILES
C1CCN(C1)CCNC2=C(SC3=C2C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H16ClN3O2S/c15-10-3-4-12-11(9-10)13(14(21-12)18(19)20)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8H2
InChIKey
PMIYFFUBIVIPRC-UHFFFAOYSA-N
Compound name
5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.0652 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07248 167.8
[M+Na]+ 348.05442 179.8
[M+NH4]+ 343.09902 176.9
[M+K]+ 364.02836 176.4
[M-H]- 324.05792 173.0
[M+Na-2H]- 346.03987 173.3
[M]+ 325.06465 171.5
[M]- 325.06575 171.5
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.