CID 171126

2-cmncg

Structural Information

Molecular Formula
C17H15ClN2O6
SMILES
C1=CC=C(C=C1)COC(=O)NCC(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])CCl
InChI
InChI=1S/C17H15ClN2O6/c18-9-13-8-14(20(23)24)6-7-15(13)26-16(21)10-19-17(22)25-11-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,19,22)
InChIKey
VDSZSHURQKDPNZ-UHFFFAOYSA-N
Compound name
[2-(chloromethyl)-4-nitrophenyl] 2-(phenylmethoxycarbonylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

378.06186 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.06914 184.2
[M+Na]+ 401.05108 188.6
[M-H]- 377.05458 190.3
[M+NH4]+ 396.09568 195.0
[M+K]+ 417.02502 181.3
[M+H-H2O]+ 361.05912 180.7
[M+HCOO]- 423.06006 204.2
[M+CH3COO]- 437.07571 209.2
[M+Na-2H]- 399.03653 188.3
[M]+ 378.06131 188.1
[M]- 378.06241 188.1
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

No patent data available for this compound.