CID 5495960

Schembl7478864

Structural Information

Molecular Formula
C17H15N5O3S
SMILES
C1=CC=C(C=C1)CCNC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H15N5O3S/c23-15(13-7-4-8-14(11-13)22(24)25)19-17-21-20-16(26-17)18-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,18,20)(H,19,21,23)
InChIKey
XDHUVHYONSBFAE-UHFFFAOYSA-N
Compound name
3-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

369.08957 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09685 179.2
[M+Na]+ 392.07879 183.5
[M-H]- 368.08229 186.6
[M+NH4]+ 387.12339 188.7
[M+K]+ 408.05273 173.9
[M+H-H2O]+ 352.08683 173.4
[M+HCOO]- 414.08777 199.3
[M+CH3COO]- 428.10342 210.5
[M+Na-2H]- 390.06424 184.6
[M]+ 369.08902 178.0
[M]- 369.09012 178.0
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

patents stripe