CID 44843

Shell sd-7393

Structural Information

Molecular Formula
C13H16Br2NO8P
SMILES
CC(C(C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])Br)(OP(=O)(OC)OC)Br
InChI
InChI=1S/C13H16Br2NO8P/c1-13(15,24-25(20,21-2)22-3)11(14)12(17)23-8-9-4-6-10(7-5-9)16(18)19/h4-7,11H,8H2,1-3H3
InChIKey
UNVIJENIJIKLCV-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl 2,3-dibromo-3-dimethoxyphosphoryloxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.89804 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.90532 201.1
[M+Na]+ 525.88726 207.5
[M-H]- 501.89076 244.2
[M+NH4]+ 520.93186 250.2
[M+K]+ 541.86120 190.9
[M+H-H2O]+ 485.89530 207.8
[M+HCOO]- 547.89624 256.8
[M+CH3COO]- 561.91189 224.6
[M+Na-2H]- 523.87271 204.9
[M]+ 502.89749 239.3
[M]- 502.89859 239.3
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.