CID 198775

Tr1jki95rb

Structural Information

Molecular Formula
C14H9ClN2O2S
SMILES
C1=CC=C2C(=C1)C(=C(S2)[N+](=O)[O-])NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C14H9ClN2O2S/c15-9-4-3-5-10(8-9)16-13-11-6-1-2-7-12(11)20-14(13)17(18)19/h1-8,16H
InChIKey
ZAPVZLLIRVCEGH-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-2-nitro-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.00732 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.01460 164.2
[M+Na]+ 326.99654 173.6
[M-H]- 303.00004 172.6
[M+NH4]+ 322.04114 182.3
[M+K]+ 342.97048 163.2
[M+H-H2O]+ 287.00458 162.8
[M+HCOO]- 349.00552 182.7
[M+CH3COO]- 363.02117 196.4
[M+Na-2H]- 324.98199 170.1
[M]+ 304.00677 167.7
[M]- 304.00787 167.7
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