CID 175428

Einecs 277-341-9

Structural Information

Molecular Formula
C21H26N6O9S
SMILES
CCOC(=O)OCCN(CCOC(=O)OCC)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C21H26N6O9S/c1-4-33-20(29)35-10-8-26(9-11-36-21(30)34-5-2)15-6-7-16(17(12-15)23-14(3)28)24-25-19-22-13-18(37-19)27(31)32/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,23,28)
InChIKey
PXARMKRMYSIPIY-UHFFFAOYSA-N
Compound name
2-[3-acetamido-N-(2-ethoxycarbonyloxyethyl)-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]ethyl ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

538.1482 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.15548 220.9
[M+Na]+ 561.13742 219.8
[M-H]- 537.14092 229.2
[M+NH4]+ 556.18202 254.1
[M+K]+ 577.11136 217.1
[M+H-H2O]+ 521.14546 213.6
[M+HCOO]- 583.14640 251.9
[M+CH3COO]- 597.16205 250.6
[M+Na-2H]- 559.12287 223.5
[M]+ 538.14765 230.1
[M]- 538.14875 230.1
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

No patent data available for this compound.