CID 44151549

79044-52-3

Structural Information

Molecular Formula
C19H22ClN5O8S
SMILES
CCOC(=O)OCCN(CCOC(=O)OCC)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])Cl
InChI
InChI=1S/C19H22ClN5O8S/c1-3-30-18(26)32-9-7-24(8-10-33-19(27)31-4-2)13-5-6-15(14(20)11-13)22-23-17-21-12-16(34-17)25(28)29/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKey
SZHIDDYWCPGNMW-UHFFFAOYSA-N
Compound name
2-[3-chloro-N-(2-ethoxycarbonyloxyethyl)-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]ethyl ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.08777 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.09505 216.8
[M+Na]+ 538.07699 218.6
[M-H]- 514.08049 225.6
[M+NH4]+ 533.12159 224.0
[M+K]+ 554.05093 214.0
[M+H-H2O]+ 498.08503 211.3
[M+HCOO]- 560.08597 235.8
[M+CH3COO]- 574.10162 241.9
[M+Na-2H]- 536.06244 219.0
[M]+ 515.08722 228.7
[M]- 515.08832 228.7
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.