CID 110475

68527-98-0

Structural Information

Molecular Formula
C21H18N3O10P
SMILES
CC1=C(C=CC(=C1)OP(=O)(OC2=CC(=C(C=C2)[N+](=O)[O-])C)OC3=CC(=C(C=C3)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C21H18N3O10P/c1-13-10-16(4-7-19(13)22(25)26)32-35(31,33-17-5-8-20(23(27)28)14(2)11-17)34-18-6-9-21(24(29)30)15(3)12-18/h4-12H,1-3H3
InChIKey
SNIKDGGXGSYRMO-UHFFFAOYSA-N
Compound name
tris(3-methyl-4-nitrophenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

503.07297 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.08025 204.3
[M+Na]+ 526.06219 212.6
[M-H]- 502.06569 210.1
[M+NH4]+ 521.10679 215.2
[M+K]+ 542.03613 205.1
[M+H-H2O]+ 486.07023 180.3
[M+HCOO]- 548.07117 230.7
[M+CH3COO]- 562.08682 224.6
[M+Na-2H]- 524.04764 197.1
[M]+ 503.07242 193.3
[M]- 503.07352 193.3
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

patents stripe