CID 134963154

1803573-21-8

Structural Information

Molecular Formula
C22H27BrN2O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(N=CC(=C2)Br)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C22H27BrN2O7S/c1-14-8-10-16(11-9-14)33(28,29)32-17-12-15(23)13-24-18(17)25(19(26)30-21(2,3)4)20(27)31-22(5,6)7/h8-13H,1-7H3
InChIKey
WUZIAQMQHWDGSB-UHFFFAOYSA-N
Compound name
[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromopyridin-3-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.0722 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.07948 204.9
[M+Na]+ 565.06142 212.6
[M-H]- 541.06492 213.7
[M+NH4]+ 560.10602 213.7
[M+K]+ 581.03536 204.0
[M+H-H2O]+ 525.06946 202.3
[M+HCOO]- 587.07040 215.2
[M+CH3COO]- 601.08605 240.4
[M+Na-2H]- 563.04687 209.4
[M]+ 542.07165 232.3
[M]- 542.07275 232.3
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.