CID 16788586

Benzenamine, 2-((hexahydro-1h-azepin-1-yl)sulfonyl)-

Structural Information

Molecular Formula
C12H18N2O2S
SMILES
C1CCCN(CC1)S(=O)(=O)C2=CC=CC=C2N
InChI
InChI=1S/C12H18N2O2S/c13-11-7-3-4-8-12(11)17(15,16)14-9-5-1-2-6-10-14/h3-4,7-8H,1-2,5-6,9-10,13H2
InChIKey
RYTQBQASVSDMBJ-UHFFFAOYSA-N
Compound name
2-(azepan-1-ylsulfonyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

254.1089 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11618 156.7
[M+Na]+ 277.09812 159.9
[M-H]- 253.10162 161.7
[M+NH4]+ 272.14272 170.6
[M+K]+ 293.07206 161.4
[M+H-H2O]+ 237.10616 149.3
[M+HCOO]- 299.10710 170.0
[M+CH3COO]- 313.12275 192.9
[M+Na-2H]- 275.08357 158.6
[M]+ 254.10835 149.9
[M]- 254.10945 149.9
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