CID 9667081

613249-44-8

Structural Information

Molecular Formula
C17H15BrN4OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC(=CC=C3)Br
InChI
InChI=1S/C17H15BrN4OS/c1-2-23-15-8-4-6-13(10-15)16-20-21-17(24)22(16)19-11-12-5-3-7-14(18)9-12/h3-11H,2H2,1H3,(H,21,24)/b19-11+
InChIKey
QIAHQVYWVABPEH-YBFXNURJSA-N
Compound name
4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.01498 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.02226 174.4
[M+Na]+ 425.00420 187.9
[M-H]- 401.00770 183.9
[M+NH4]+ 420.04880 188.2
[M+K]+ 440.97814 173.0
[M+H-H2O]+ 385.01224 172.1
[M+HCOO]- 447.01318 191.0
[M+CH3COO]- 461.02883 187.4
[M+Na-2H]- 422.98965 177.6
[M]+ 402.01443 196.1
[M]- 402.01553 196.1
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.