CID 486243

Chembl144200

Structural Information

Molecular Formula
C19H15N7S
SMILES
C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)CC4=CN=C5C(=N4)C(=NC(=N5)N)N
InChI
InChI=1S/C19H15N7S/c20-17-16-18(25-19(21)24-17)22-9-11(23-16)10-26-12-5-1-3-7-14(12)27-15-8-4-2-6-13(15)26/h1-9H,10H2,(H4,20,21,22,24,25)
InChIKey
VMOVOUMHZIMENS-UHFFFAOYSA-N
Compound name
6-(phenothiazin-10-ylmethyl)pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

373.11096 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11824 183.5
[M+Na]+ 396.10018 194.5
[M-H]- 372.10368 185.5
[M+NH4]+ 391.14478 191.4
[M+K]+ 412.07412 184.7
[M+H-H2O]+ 356.10822 172.6
[M+HCOO]- 418.10916 193.2
[M+CH3COO]- 432.12481 191.5
[M+Na-2H]- 394.08563 191.8
[M]+ 373.11041 183.0
[M]- 373.11151 183.0
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