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 218.6
[M+Na]+ 491.11080 224.0
[M-H]- 467.11430 225.6
[M+NH4]+ 486.15540 226.2
[M+K]+ 507.08474 216.7
[M+H-H2O]+ 451.11884 204.7
[M+HCOO]- 513.11978 237.6
[M+CH3COO]- 527.13543 244.4
[M+Na-2H]- 489.09625 221.8
[M]+ 468.12103 219.9
[M]- 468.12213 219.9
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.