CID 3054268

Brn 5651798

Structural Information

Molecular Formula
C21H23N5O2S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCC3)NC4=NC(=CS4)C(=O)O
InChI
InChI=1S/C21H23N5O2S/c1-13-11-17(15-9-5-6-10-16(15)22-13)24-20(23-14-7-3-2-4-8-14)26-21-25-18(12-29-21)19(27)28/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,27,28)(H2,22,23,24,25,26)
InChIKey
MOHPVEWPGZXOIS-UHFFFAOYSA-N
Compound name
2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.15726 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.16454 191.5
[M+Na]+ 432.14648 195.9
[M-H]- 408.14998 199.1
[M+NH4]+ 427.19108 201.3
[M+K]+ 448.12042 190.1
[M+H-H2O]+ 392.15452 181.8
[M+HCOO]- 454.15546 206.9
[M+CH3COO]- 468.17111 199.5
[M+Na-2H]- 430.13193 193.4
[M]+ 409.15671 190.1
[M]- 409.15781 190.1
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

No patent data available for this compound.