CID 3055120

72041-72-6

Structural Information

Molecular Formula
C15H19ClN4S
SMILES
CC1=C(C=CC=C1Cl)NC(=NC(C)(C)C)NC2=NC=CS2
InChI
InChI=1S/C15H19ClN4S/c1-10-11(16)6-5-7-12(10)18-13(20-15(2,3)4)19-14-17-8-9-21-14/h5-9H,1-4H3,(H2,17,18,19,20)
InChIKey
KWRUXMOZYOKKBF-UHFFFAOYSA-N
Compound name
2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.1019 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10918 177.7
[M+Na]+ 345.09112 185.2
[M-H]- 321.09462 184.9
[M+NH4]+ 340.13572 194.2
[M+K]+ 361.06506 179.6
[M+H-H2O]+ 305.09916 170.2
[M+HCOO]- 367.10010 193.6
[M+CH3COO]- 381.11575 212.1
[M+Na-2H]- 343.07657 179.5
[M]+ 322.10135 181.1
[M]- 322.10245 181.1
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.