CID 5274821

2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-n,n-dimethyl-1,3-benzothiazole-6-carboxamide

Structural Information

Molecular Formula
C18H24N4O2S
SMILES
CN(C)C(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C3CCC(CC3)CN
InChI
InChI=1S/C18H24N4O2S/c1-22(2)17(24)13-7-8-14-15(9-13)25-18(20-14)21-16(23)12-5-3-11(10-19)4-6-12/h7-9,11-12H,3-6,10,19H2,1-2H3,(H,20,21,23)
InChIKey
HIHPCGCLWFXCCH-UHFFFAOYSA-N
Compound name
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

360.162 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16928 183.6
[M+Na]+ 383.15122 187.9
[M-H]- 359.15472 190.2
[M+NH4]+ 378.19582 197.6
[M+K]+ 399.12516 184.4
[M+H-H2O]+ 343.15926 175.3
[M+HCOO]- 405.16020 199.5
[M+CH3COO]- 419.17585 222.9
[M+Na-2H]- 381.13667 182.2
[M]+ 360.16145 183.4
[M]- 360.16255 183.4
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