CID 63685

Brn 4338688

Structural Information

Molecular Formula
C21H21N5O2S2
SMILES
CC1=CC=C(C=C1)NCC(CSC2=NN=C(S2)N3C(=NC4=CC=CC=C4C3=O)C)O
InChI
InChI=1S/C21H21N5O2S2/c1-13-7-9-15(10-8-13)22-11-16(27)12-29-21-25-24-20(30-21)26-14(2)23-18-6-4-3-5-17(18)19(26)28/h3-10,16,22,27H,11-12H2,1-2H3
InChIKey
OPNKCSPYWLUCCM-UHFFFAOYSA-N
Compound name
3-[5-[2-hydroxy-3-(4-methylanilino)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.11368 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.12096 197.9
[M+Na]+ 462.10290 208.8
[M-H]- 438.10640 203.1
[M+NH4]+ 457.14750 205.3
[M+K]+ 478.07684 199.6
[M+H-H2O]+ 422.11094 189.4
[M+HCOO]- 484.11188 207.3
[M+CH3COO]- 498.12753 206.3
[M+Na-2H]- 460.08835 198.7
[M]+ 439.11313 204.1
[M]- 439.11423 204.1
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.