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]+ 402.123056 206.0
[M+Na]+ 424.104998 212.0
[M-H]- 400.108504 214.1
[M+NH4]+ 419.149603 215.3
[M+K]+ 440.078938 205.3
[M+H-H2O]+ 384.113040 193.3
[M+HCOO]- 446.113981 225.0
[M+CH3COO]- 460.129631 235.2
[M+Na-2H]- 422.090446 209.5
[M]+ 401.11523142 203.8
[M]- 401.11632858 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.