CID 3726934

3-(azepane-1-sulfonyl)-4-methylaniline

Structural Information

Molecular Formula
C13H20N2O2S
SMILES
CC1=C(C=C(C=C1)N)S(=O)(=O)N2CCCCCC2
InChI
InChI=1S/C13H20N2O2S/c1-11-6-7-12(14)10-13(11)18(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
InChIKey
LECBCBTZDOXMQW-UHFFFAOYSA-N
Compound name
3-(azepan-1-ylsulfonyl)-4-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

268.12454 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13182 160.6
[M+Na]+ 291.11376 164.2
[M-H]- 267.11726 165.8
[M+NH4]+ 286.15836 174.3
[M+K]+ 307.08770 165.6
[M+H-H2O]+ 251.12180 153.2
[M+HCOO]- 313.12274 173.5
[M+CH3COO]- 327.13839 196.8
[M+Na-2H]- 289.09921 161.5
[M]+ 268.12399 154.6
[M]- 268.12509 154.6
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