CID 16727625

2-[4-(5-nitrofurfuryldene)aminophenyl]-5-(4-methylphenylamino)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C20H15N5O3S
SMILES
CC1=CC=C(C=C1)NC2=NN=C(S2)C3=CC=C(C=C3)N=CC4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C20H15N5O3S/c1-13-2-6-16(7-3-13)22-20-24-23-19(29-20)14-4-8-15(9-5-14)21-12-17-10-11-18(28-17)25(26)27/h2-12H,1H3,(H,22,24)
InChIKey
XYYREUJUEJSVJP-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.08957 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09685 192.9
[M+Na]+ 428.07879 200.6
[M-H]- 404.08229 207.0
[M+NH4]+ 423.12339 202.6
[M+K]+ 444.05273 191.7
[M+H-H2O]+ 388.08683 187.3
[M+HCOO]- 450.08777 217.0
[M+CH3COO]- 464.10342 219.5
[M+Na-2H]- 426.06424 197.4
[M]+ 405.08902 196.2
[M]- 405.09012 196.2
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

No patent data available for this compound.