CID 85499

3-[ethyl[3-methyl-4-[(6-nitrobenzothiazol-2-yl)azo]phenyl]amino]propiononitrile

Structural Information

Molecular Formula
C19H18N6O2S
SMILES
CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C19H18N6O2S/c1-3-24(10-4-9-20)14-5-7-16(13(2)11-14)22-23-19-21-17-8-6-15(25(26)27)12-18(17)28-19/h5-8,11-12H,3-4,10H2,1-2H3
InChIKey
WYHKEXCMJQVTSP-UHFFFAOYSA-N
Compound name
3-[N-ethyl-3-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

83
Patents

394.1212 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.12848 203.3
[M+Na]+ 417.11042 211.5
[M-H]- 393.11392 211.1
[M+NH4]+ 412.15502 214.5
[M+K]+ 433.08436 202.5
[M+H-H2O]+ 377.11846 190.2
[M+HCOO]- 439.11940 223.3
[M+CH3COO]- 453.13505 236.2
[M+Na-2H]- 415.09587 206.5
[M]+ 394.12065 202.5
[M]- 394.12175 202.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe