CID 383314

Nsc671427

Structural Information

Molecular Formula
C22H22N6O2
SMILES
CC1=CC=C(C=C1)NC2=NC3=C(N=C2NC4=CC=C(C=C4)C)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C22H22N6O2/c1-13-5-9-15(10-6-13)23-18-19(24-16-11-7-14(2)8-12-16)26-20-17(25-18)21(29)28(4)22(30)27(20)3/h5-12H,1-4H3,(H,23,25)(H,24,26)
InChIKey
LEHMIKFHPANMQX-UHFFFAOYSA-N
Compound name
1,3-dimethyl-6,7-bis(4-methylanilino)pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.18042 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18770 203.9
[M+Na]+ 425.16964 215.2
[M-H]- 401.17314 210.7
[M+NH4]+ 420.21424 210.1
[M+K]+ 441.14358 207.1
[M+H-H2O]+ 385.17768 191.0
[M+HCOO]- 447.17862 223.1
[M+CH3COO]- 461.19427 212.8
[M+Na-2H]- 423.15509 208.3
[M]+ 402.17987 206.7
[M]- 402.18097 206.7
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

No patent data available for this compound.