CID 3018418

73384-65-3

Structural Information

Molecular Formula
C21H20N6O5S
SMILES
CCOC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H20N6O5S/c1-2-31-21(28)32-13-12-26(11-3-10-22)16-6-4-15(5-7-16)24-25-20-23-18-9-8-17(27(29)30)14-19(18)33-20/h4-9,14H,2-3,11-13H2,1H3
InChIKey
FXSQGNUSSGMZJP-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

468.12158 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.12886 204.1
[M+Na]+ 491.11080 213.6
[M+NH4]+ 486.15540 205.9
[M+K]+ 507.08474 206.5
[M-H]- 467.11430 201.8
[M+Na-2H]- 489.09625 207.3
[M]+ 468.12103 204.0
[M]- 468.12213 204.0
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.