CID 5495955

Schembl7482963

Structural Information

Molecular Formula
C19H17N5O3S
SMILES
C1CC(C2=CC=CC=C2C1)NC3=NN=C(S3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H17N5O3S/c25-17(13-7-3-8-14(11-13)24(26)27)21-19-23-22-18(28-19)20-16-10-4-6-12-5-1-2-9-15(12)16/h1-3,5,7-9,11,16H,4,6,10H2,(H,20,22)(H,21,23,25)
InChIKey
XEPNCMQODIVMPP-UHFFFAOYSA-N
Compound name
3-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

395.10522 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11250 183.0
[M+Na]+ 418.09444 186.3
[M-H]- 394.09794 190.5
[M+NH4]+ 413.13904 192.2
[M+K]+ 434.06838 176.6
[M+H-H2O]+ 378.10248 177.4
[M+HCOO]- 440.10342 199.4
[M+CH3COO]- 454.11907 216.2
[M+Na-2H]- 416.07989 188.6
[M]+ 395.10467 179.3
[M]- 395.10577 179.3
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