CID 3054275

71079-38-4

Structural Information

Molecular Formula
C18H22N6S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NN=C(S3)C
InChI
InChI=1S/C18H22N6S/c1-11-10-15(13-8-6-7-9-14(13)19-11)20-16(22-18(3,4)5)21-17-24-23-12(2)25-17/h6-10H,1-5H3,(H2,19,20,21,22,24)
InChIKey
UGMBCCDANMKCFZ-UHFFFAOYSA-N
Compound name
2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.16266 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16994 185.8
[M+Na]+ 377.15188 194.8
[M-H]- 353.15538 192.0
[M+NH4]+ 372.19648 198.7
[M+K]+ 393.12582 189.1
[M+H-H2O]+ 337.15992 176.6
[M+HCOO]- 399.16086 204.1
[M+CH3COO]- 413.17651 221.4
[M+Na-2H]- 375.13733 190.7
[M]+ 354.16211 190.1
[M]- 354.16321 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.