CID 131735048

1621273-04-8

Structural Information

Molecular Formula
C19H19BrN2O4S
SMILES
CC(C)(C)OC(=O)N(CS(=O)(=O)C1=CC=CC=C1)C2=C(C=C(C=C2)C#N)Br
InChI
InChI=1S/C19H19BrN2O4S/c1-19(2,3)26-18(23)22(17-10-9-14(12-21)11-16(17)20)13-27(24,25)15-7-5-4-6-8-15/h4-11H,13H2,1-3H3
InChIKey
NAZLUOHHWYQHST-UHFFFAOYSA-N
Compound name
tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

450.0249 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.03218 198.7
[M+Na]+ 473.01412 209.9
[M-H]- 449.01762 206.3
[M+NH4]+ 468.05872 210.7
[M+K]+ 488.98806 198.3
[M+H-H2O]+ 433.02216 189.8
[M+HCOO]- 495.02310 211.5
[M+CH3COO]- 509.03875 232.5
[M+Na-2H]- 470.99957 201.1
[M]+ 450.02435 214.8
[M]- 450.02545 214.8
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