CID 106619

68110-29-2

Structural Information

Molecular Formula
C19H21N5O8S
SMILES
CC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)N=NC2=C(C=C(S2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C19H21N5O8S/c1-12-10-15(22(6-8-31-13(2)25)7-9-32-14(3)26)4-5-16(12)20-21-19-17(23(27)28)11-18(33-19)24(29)30/h4-5,10-11H,6-9H2,1-3H3
InChIKey
MSZSVSAHVAQWOK-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-3-methylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.11108 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.11836 212.6
[M+Na]+ 502.10030 247.9
[M-H]- 478.10380 240.7
[M+NH4]+ 497.14490 246.5
[M+K]+ 518.07424 204.1
[M+H-H2O]+ 462.10834 210.5
[M+HCOO]- 524.10928 247.4
[M+CH3COO]- 538.12493 234.6
[M+Na-2H]- 500.08575 215.8
[M]+ 479.11053 223.9
[M]- 479.11163 223.9
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.