CID 106080

67906-34-7

Structural Information

Molecular Formula
C18H16N6O3S
SMILES
C1=CC(=CC=C1N=NC2=NC3=C(S2)C=CC(=C3)[N+](=O)[O-])N(CCC#N)CCO
InChI
InChI=1S/C18H16N6O3S/c19-8-1-9-23(10-11-25)14-4-2-13(3-5-14)21-22-18-20-16-12-15(24(26)27)6-7-17(16)28-18/h2-7,12,25H,1,9-11H2
InChIKey
NAAMVSNKSICSNE-UHFFFAOYSA-N
Compound name
3-[N-(2-hydroxyethyl)-4-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.10046 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.10774 200.0
[M+Na]+ 419.08968 207.2
[M-H]- 395.09318 206.5
[M+NH4]+ 414.13428 210.2
[M+K]+ 435.06362 198.3
[M+H-H2O]+ 379.09772 187.1
[M+HCOO]- 441.09866 219.3
[M+CH3COO]- 455.11431 232.1
[M+Na-2H]- 417.07513 204.6
[M]+ 396.09991 198.2
[M]- 396.10101 198.2
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.