CID 381648

Nsc668467

Structural Information

Molecular Formula
C12H14ClN3O2S
SMILES
CN(C)CCNC1=C(SC2=C1C=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H14ClN3O2S/c1-15(2)6-5-14-11-9-7-8(13)3-4-10(9)19-12(11)16(17)18/h3-4,7,14H,5-6H2,1-2H3
InChIKey
ZSXCIADKDAEEHK-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-N',N'-dimethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.04953 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.05681 164.5
[M+Na]+ 322.03875 172.4
[M-H]- 298.04225 170.7
[M+NH4]+ 317.08335 183.3
[M+K]+ 338.01269 164.1
[M+H-H2O]+ 282.04679 163.3
[M+HCOO]- 344.04773 183.3
[M+CH3COO]- 358.06338 202.7
[M+Na-2H]- 320.02420 168.9
[M]+ 299.04898 169.7
[M]- 299.05008 169.7
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

No patent data available for this compound.