CID 117758

26215-07-6

Structural Information

Molecular Formula
C18H19N5O4S
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)C
InChI
InChI=1S/C18H19N5O4S/c1-3-22(12-4-11-19)15-7-5-14(6-8-15)20-21-17-10-9-16(23(24)25)13-18(17)28(2,26)27/h5-10,13H,3-4,12H2,1-2H3
InChIKey
RMHZCBZFYDLFLM-UHFFFAOYSA-N
Compound name
3-[N-ethyl-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.11578 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.12306 206.0
[M+Na]+ 424.10500 212.0
[M-H]- 400.10850 214.1
[M+NH4]+ 419.14960 215.3
[M+K]+ 440.07894 205.3
[M+H-H2O]+ 384.11304 193.3
[M+HCOO]- 446.11398 225.0
[M+CH3COO]- 460.12963 235.2
[M+Na-2H]- 422.09045 209.5
[M]+ 401.11523 203.8
[M]- 401.11633 203.8
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.