CID 1328033

Ak-7

Structural Information

Molecular Formula
C19H21BrN2O3S
SMILES
C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=CC(=CC=C3)Br
InChI
InChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)
InChIKey
IYAYHZZWYNXHEQ-UHFFFAOYSA-N
Compound name
3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

27
Patents

436.04562 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.05290 185.3
[M+Na]+ 459.03484 190.7
[M-H]- 435.03834 195.4
[M+NH4]+ 454.07944 196.2
[M+K]+ 475.00878 183.8
[M+H-H2O]+ 419.04288 183.3
[M+HCOO]- 481.04382 196.2
[M+CH3COO]- 495.05947 219.4
[M+Na-2H]- 457.02029 187.9
[M]+ 436.04507 197.8
[M]- 436.04617 197.8
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

patents stripe