CID 109546

58051-98-2

Structural Information

Molecular Formula
C20H18N6O4S
SMILES
CC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H18N6O4S/c1-14(27)30-12-11-25(10-2-9-21)16-5-3-15(4-6-16)23-24-20-22-18-8-7-17(26(28)29)13-19(18)31-20/h3-8,13H,2,10-12H2,1H3
InChIKey
ZNUBBVSUTSNSIM-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

189
Patents

438.11102 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11830 212.8
[M+Na]+ 461.10024 219.1
[M-H]- 437.10374 220.1
[M+NH4]+ 456.14484 221.7
[M+K]+ 477.07418 211.2
[M+H-H2O]+ 421.10828 199.2
[M+HCOO]- 483.10922 232.0
[M+CH3COO]- 497.12487 240.6
[M+Na-2H]- 459.08569 216.0
[M]+ 438.11047 212.9
[M]- 438.11157 212.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe