CID 510268

Schembl7483640

Structural Information

Molecular Formula
C13H13IN4OS
SMILES
C1CC1CNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I
InChI
InChI=1S/C13H13IN4OS/c14-10-5-3-9(4-6-10)11(19)16-13-18-17-12(20-13)15-7-8-1-2-8/h3-6,8H,1-2,7H2,(H,15,17)(H,16,18,19)
InChIKey
AEPOSVNBMAJXRA-UHFFFAOYSA-N
Compound name
N-[5-(cyclopropylmethylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

399.98547 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.99275 170.1
[M+Na]+ 422.97469 172.2
[M-H]- 398.97819 171.0
[M+NH4]+ 418.01929 175.7
[M+K]+ 438.94863 171.9
[M+H-H2O]+ 382.98273 158.5
[M+HCOO]- 444.98367 185.1
[M+CH3COO]- 458.99932 176.8
[M+Na-2H]- 420.96014 161.0
[M]+ 399.98492 170.7
[M]- 399.98602 170.7
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