CID 117536

Propanenitrile, 3-[ethyl[4-[(6-nitro-2-benzothiazolyl)azo]phenyl]amino]-

Structural Information

Molecular Formula
C18H16N6O2S
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H16N6O2S/c1-2-23(11-3-10-19)14-6-4-13(5-7-14)21-22-18-20-16-9-8-15(24(25)26)12-17(16)27-18/h4-9,12H,2-3,11H2,1H3
InChIKey
PWUVCFDFTBWAFJ-UHFFFAOYSA-N
Compound name
3-[N-ethyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

89
Patents

380.10553 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.11281 198.5
[M+Na]+ 403.09475 206.5
[M-H]- 379.09825 206.2
[M+NH4]+ 398.13935 210.0
[M+K]+ 419.06869 197.6
[M+H-H2O]+ 363.10279 185.4
[M+HCOO]- 425.10373 218.9
[M+CH3COO]- 439.11938 232.5
[M+Na-2H]- 401.08020 202.9
[M]+ 380.10498 197.1
[M]- 380.10608 197.1
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