PubChemLite - Pr-104 (C14H20BrN4O12PS)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCOP(=O)(O)O

InChI

InChI=1S/C14H20BrN4O12PS/c1-33(28,29)31-7-5-17(4-2-15)13-11(14(20)16-3-6-30-32(25,26)27)8-10(18(21)22)9-12(13)19(23)24/h8-9H,2-7H2,1H3,(H,16,20)(H2,25,26,27)

InChIKey

GZSOKPMDWVRVMG-UHFFFAOYSA-N

Compound name

2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl methanesulfonate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	578.97918	243.3
[M+Na]+	600.96112	247.7
[M-H]-	576.96462	252.3
[M+NH4]+	596.00572	252.7
[M+K]+	616.93506	242.7
[M+H-H2O]+	560.96916	220.3
[M+HCOO]-	622.97010	253.4
[M+CH3COO]-	636.98575	230.1
[M+Na-2H]-	598.94657	230.8
[M]+	577.97135	232.1
[M]-	577.97245	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.97918

243.3

[M+Na]+

600.96112

247.7

[M-H]-

576.96462

252.3

[M+NH4]+

596.00572

252.7

[M+K]+

616.93506

242.7

[M+H-H2O]+

560.96916

220.3

[M+HCOO]-

622.97010

253.4

[M+CH3COO]-

636.98575

230.1

[M+Na-2H]-

598.94657

230.8

[M]+

577.97135

232.1

[M]-

577.97245

232.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pr-104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe