CID 116816

N,n-diethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline

Structural Information

Molecular Formula
C14H17N5O2S
SMILES
CCN(CC)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C
InChI
InChI=1S/C14H17N5O2S/c1-4-18(5-2)11-6-7-12(10(3)8-11)16-17-14-15-9-13(22-14)19(20)21/h6-9H,4-5H2,1-3H3
InChIKey
NJVKVRKBXAKSKG-UHFFFAOYSA-N
Compound name
N,N-diethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

319.1103 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11758 172.0
[M+Na]+ 342.09952 178.0
[M-H]- 318.10302 181.9
[M+NH4]+ 337.14412 187.5
[M+K]+ 358.07346 171.7
[M+H-H2O]+ 302.10756 166.8
[M+HCOO]- 364.10850 197.8
[M+CH3COO]- 378.12415 214.6
[M+Na-2H]- 340.08497 176.3
[M]+ 319.10975 175.5
[M]- 319.11085 175.5
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