CID 488793

Schembl1183312

Structural Information

Molecular Formula
C21H20N4S
SMILES
CC1=CC(=C(C(=C1)C)SC2=NC(=NC=C2C)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C21H20N4S/c1-13-9-14(2)19(15(3)10-13)26-20-16(4)12-23-21(25-20)24-18-7-5-17(11-22)6-8-18/h5-10,12H,1-4H3,(H,23,24,25)
InChIKey
IEBYIWWDLJSUCG-UHFFFAOYSA-N
Compound name
4-[[5-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

360.14087 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14815 191.7
[M+Na]+ 383.13009 203.2
[M-H]- 359.13359 197.3
[M+NH4]+ 378.17469 201.0
[M+K]+ 399.10403 194.7
[M+H-H2O]+ 343.13813 175.1
[M+HCOO]- 405.13907 204.4
[M+CH3COO]- 419.15472 199.9
[M+Na-2H]- 381.11554 191.1
[M]+ 360.14032 189.2
[M]- 360.14142 189.2
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