CID 3073490

Brn 5828137

Structural Information

Molecular Formula
C16H14ClN3O2S
SMILES
CN(C)C1=CC=C(C=C1)NC2=C(SC3=C2C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H14ClN3O2S/c1-19(2)12-6-4-11(5-7-12)18-15-13-9-10(17)3-8-14(13)23-16(15)20(21)22/h3-9,18H,1-2H3
InChIKey
QSAQQWYPLXFCLG-UHFFFAOYSA-N
Compound name
1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.04953 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.05681 174.1
[M+Na]+ 370.03875 189.0
[M+NH4]+ 365.08335 183.8
[M+K]+ 386.01269 183.0
[M-H]- 346.04225 182.0
[M+Na-2H]- 368.02420 182.8
[M]+ 347.04898 179.2
[M]- 347.05008 179.2
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.