CID 6869568

303107-04-2

Structural Information

Molecular Formula
C16H13BrN4OS
SMILES
CC1=CC=C(C=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br
InChI
InChI=1S/C16H13BrN4OS/c1-10-2-4-11(5-3-10)9-18-21-16(22)13-8-12(19-20-13)14-6-7-15(17)23-14/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+
InChIKey
KNLLMAHHYWSGMZ-GIJQJNRQSA-N
Compound name
5-(5-bromothiophen-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.99933 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.00661 173.4
[M+Na]+ 410.98855 186.3
[M-H]- 386.99205 184.9
[M+NH4]+ 406.03315 190.3
[M+K]+ 426.96249 172.7
[M+H-H2O]+ 370.99659 171.5
[M+HCOO]- 432.99753 193.6
[M+CH3COO]- 447.01318 187.2
[M+Na-2H]- 408.97400 175.7
[M]+ 387.99878 194.8
[M]- 387.99988 194.8
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.