CID 135400184

Nolatrexed

Structural Information

Molecular Formula
C14H12N4OS
SMILES
CC1=C(C2=C(C=C1)N=C(NC2=O)N)SC3=CC=NC=C3
InChI
InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)
InChIKey
XHWRWCSCBDLOLM-UHFFFAOYSA-N
Compound name
2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

82
References

14199
Patents

284.07318 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08046 162.1
[M+Na]+ 307.06240 177.8
[M+NH4]+ 302.10700 170.0
[M+K]+ 323.03634 168.4
[M-H]- 283.06590 166.2
[M+Na-2H]- 305.04785 170.4
[M]+ 284.07263 166.0
[M]- 284.07373 166.0
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