CID 3073483

Brn 5823604

Structural Information

Molecular Formula
C13H16ClN3O2S
SMILES
CN(C)CCCNC1=C(SC2=C1C=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H16ClN3O2S/c1-16(2)7-3-6-15-12-10-8-9(14)4-5-11(10)20-13(12)17(18)19/h4-5,8,15H,3,6-7H2,1-2H3
InChIKey
KYRZWFRELUDRFE-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.0652 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07248 169.2
[M+Na]+ 336.05442 176.7
[M-H]- 312.05792 175.2
[M+NH4]+ 331.09902 187.4
[M+K]+ 352.02836 168.2
[M+H-H2O]+ 296.06246 167.8
[M+HCOO]- 358.06340 187.7
[M+CH3COO]- 372.07905 205.7
[M+Na-2H]- 334.03987 173.1
[M]+ 313.06465 174.8
[M]- 313.06575 174.8
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.